Crystallography Open Database

Information card for entry 7227065

Preview

Structure parameters

Formula	C17 H13 N3 O5
Calculated formula	C17 H13 N3 O5
SMILES	c1(C(=O)[O-])ccc(cc1)N(=O)=O.c1(c2c(cccc2)[nH+]cc1)/C=N/O
Title of publication	Quaternary and senary sub-assemblies in cocrystals and salts of quinoline-4-carbaldoxime with aromatic carboxylic acids
Authors of publication	Tarai, Arup; Baruah, Jubaraj B.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	47
Pages of publication	9095
a	6.5509 ± 0.0004 Å
b	9.5558 ± 0.0007 Å
c	24.5384 ± 0.0017 Å
α	90°
β	91.662 ± 0.004°
γ	90°
Cell volume	1535.44 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.096
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1713
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227065.cif
190091	2017-01-09	cif/ Updating files of 7227063, 7227064, 7227065, 7227066, 7227067, 7227068, 7227069 Original log message: Adding full bibliography for 7227063--7227069.cif.	7227065.cif
188390	2016-11-11	cif/ Adding structures of 7227063, 7227064, 7227065, 7227066, 7227067, 7227068, 7227069 via cif-deposit CGI script.	7227065.cif