Crystallography Open Database

Information card for entry 7052450

Preview

Coordinates	7052450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C117 H164 Br3 N3 O23.5
Calculated formula	C117 H151 Br3 N3 O23.5
Title of publication	Weak interactions between resorcinarenes and diquaternary alkyl ammonium cations
Authors of publication	Heidi Mansikkamäki; Christoph A. Schalley; Maija Nissinen; Kari Rissanen
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	1
Pages of publication	116
a	15.8558 ± 0.0003 Å
b	17.823 ± 0.0004 Å
c	20.256 ± 0.0004 Å
α	85.693 ± 0.001°
β	88.54 ± 0.001°
γ	86.632 ± 0.001°
Cell volume	5697 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1874
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7052450.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052450.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052450.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7052450.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052450.cif