Crystallography Open Database

Information card for entry 4506806

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Structure parameters

Formula	C9 H7 N3 O2
Calculated formula	C9 H7 N3 O2
SMILES	c1nn(cn1)c1ccc(cc1)C(=O)O
Title of publication	Noncentrosymmetric Organic Solid and Its Zinc Coordination Polymer with Diamonded Network Prepared from an Ionothermal Reaction: Syntheses, Crystal Structures, and Second-Order Nonlinear Optics Properties
Authors of publication	Wang, Yu-Ling; Fu, Jiang-Hong; Wei, Jia-Jia; Xu, Xiang; Li, Xin-Fa; Liu, Qing-Yan
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	9
Pages of publication	4663
a	3.9626 ± 0.0001 Å
b	6.2888 ± 0.0002 Å
c	16.5205 ± 0.0005 Å
α	90°
β	94.462 ± 0.002°
γ	90°
Cell volume	410.44 ± 0.02 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0832
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506806.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4506806.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506806.cif
71824	2013-01-21	cif/ Adding structures of 4506806, 4506807 via cif-deposit CGI script.	4506806.cif