Crystallography Open Database

Information card for entry 7217222

Preview

Coordinates	7217222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O4
Calculated formula	C16 H18 N2 O4
SMILES	c1ncc(cc1)C.C(=O)(O)/C=C/C(=O)O.c1ccc(cn1)C
Title of publication	Melting point‒solubility‒structure correlations in multicomponent crystals containing fumaric or adipic acid
Authors of publication	Batisai, Eustina; Ayamine, Alban; Kilinkissa, Ornella E. Y.; Báthori, Nikoletta B.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	43
Pages of publication	9992
a	9.805 ± 0.002 Å
b	4.8099 ± 0.001 Å
c	16.66 ± 0.003 Å
α	90°
β	98.91 ± 0.03°
γ	90°
Cell volume	776.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
180503 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/72.	7217222.cif
126369	2014-11-06	cif/ Updating files of 7217220, 7217221, 7217222, 7217223 Original log message: Adding full bibliography for 7217220--7217223.cif.	7217222.cif
120865	2014-07-29	cif/ Adding structures of 7217220, 7217221, 7217222, 7217223 via cif-deposit CGI script.	7217222.cif