Crystallography Open Database

Information card for entry 1561553

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Structure parameters

Formula	C13 H9 N O5
Calculated formula	C13 H9 N O5
SMILES	[n+]1(c2cc(C(=O)[O-])c(C(=O)O)cc2)ccc(O)cc1
Title of publication	Configurations, band structures and photocurrent responses of 4-(4-oxopyridin-1(4H)-yl)phthalic acid and its metal-organic frameworks
Authors of publication	Yan, Xingxiu; Qiu, Xiandeng; Yan, Zhishuo; Li, Hongjiang; Gong, Yun; Lin, Jianhua
Journal of publication	Journal of Solid State Chemistry
Year of publication	2016
Journal volume	237
Pages of publication	313 - 322
a	9.463 ± 0.0008 Å
b	11.2109 ± 0.0009 Å
c	12.9411 ± 0.0011 Å
α	90°
β	123.012 ± 0.003°
γ	90°
Cell volume	1151.26 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0929
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1561553.cif
263971	2021-04-08	cif/ Adding structures of 1561553, 1561554, 1561555, 1561556 via cif-deposit CGI script.	1561553.cif