Crystallography Open Database

Information card for entry 7052471

Preview

Coordinates	7052471.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Chemical name	7,7-di(S(+)-2-(methoxy)pyrrolidino)-8,8-dicyanoquinodimethane
Formula	C22 H28 N4 O2
Calculated formula	C22 H28 N4 O2
SMILES	O(C[C@H]1N(C(N2[C@@H](CCC2)COC)=C2C=CC(C=C2)=C(C#N)C#N)CCC1)C
Title of publication	A charge density study of an intramolecular charge-transfer quinoid compound with strong NLO properties
Authors of publication	Srinivasa Gopalan, R.; Kulkarni, Giridhar U.; Ravi, M.; Rao, C. N. R.
Journal of publication	New Journal of Chemistry
Year of publication	2001
Journal volume	25
Journal issue	9
Pages of publication	1108
a	9.2675 ± 0.0003 Å
b	8.1573 ± 0.0003 Å
c	13.8649 ± 0.0005 Å
α	90°
β	102.968 ± 0.001°
γ	90°
Cell volume	1021.42 ± 0.06 Å³
Cell temperature	130 ± 1 K
Ambient diffraction temperature	130 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2382
Residual factor for significantly intense reflections	0.1383
Weighted residual factors for all reflections	0.2175
Weighted residual factors for significantly intense reflections	0.1803
Goodness-of-fit parameter for all reflections	1.632
Goodness-of-fit parameter for significantly intense reflections	1.835
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7052471.cif
180078	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/24.	7052471.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	7052471.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7052471.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052471.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052471.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7052471.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7052471.cif