Crystallography Open Database

Information card for entry 1561271

Preview

Structure parameters

Formula	C16 H13 N3 O3
Calculated formula	C16 H13 N3 O3
SMILES	n1ccc(cc1)c1nc(cc(c1)C(=O)O)c1ccncc1.O
Title of publication	Structural diversity of a series of terpyridyl carboxylate coordination polymers: Luminescent sensor and magnetic properties
Authors of publication	Yuan, Fei; Yuan, Chun-Mei; Hu, Huai-Ming; Wang, Ting-Ting; Zhou, Chun-Sheng
Journal of publication	Journal of Solid State Chemistry
Year of publication	2018
Journal volume	258
Pages of publication	588 - 601
a	13.086 ± 0.003 Å
b	10.706 ± 0.002 Å
c	19.48 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2729.1 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1561271.cif
263323	2021-03-25	cif/ Adding structures of 1561261, 1561262, 1561263, 1561264, 1561265, 1561266, 1561267, 1561268, 1561269, 1561270, 1561271 via cif-deposit CGI script.	1561271.cif