Crystallography Open Database

Information card for entry 7210353

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Structure parameters

Formula	C22 H18 N4 O2
Calculated formula	C22 H18 N4 O2
SMILES	C(=O)(c1nc2ccccc2cc1)NCCNC(=O)c1ccc2ccccc2n1
Title of publication	Conformational influence of quinoline moieties in the crystal packing of bis(quinolinecarboxamide)alkane derivatives
Authors of publication	Parra, Nicole; Guarda, Luz; Belmar, Julio B.; Hidalgo, Paulina I.; Jiménez, Claudio A.; Pasán, Jorge; Ruiz-Pérez, Catalina
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	36
Pages of publication	7212
a	5.9474 ± 0.0005 Å
b	14.2294 ± 0.0017 Å
c	10.5393 ± 0.0009 Å
α	90°
β	94.768 ± 0.008°
γ	90°
Cell volume	888.83 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210353.cif
180434	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 7/21/03.	7210353.cif
87605	2013-08-27	cif/ Adding structures of 7210353, 7210354, 7210355, 7210356, 7210357, 7210358 via cif-deposit CGI script.	7210353.cif