Crystallography Open Database

Information card for entry 7211786

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Structure parameters

Formula	C8 H6 I3 N O5
Calculated formula	C8 H6 I3 N O5
SMILES	Ic1c(c(I)c(c(I)c1N)C(=O)O)C(=O)O.O
Title of publication	Effect of N-donor auxiliary ligands on the engineering of crystalline architectures of a series of lead(ii) complexes with 5-amino-2,4,6-triiodoisophthalic acid
Authors of publication	Zhang, Kou-Lin; Chang, Yan; Hou, Chuan-Tao; Diao, Guo-Wang; Wu, Rentao; Ng, Seik Weng
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	1194
a	9.3044 ± 0.0009 Å
b	15.8623 ± 0.0015 Å
c	18.9924 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2803.1 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0366
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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.	7211786.cif
180448	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 7/21/17.	7211786.cif
92372	2014-01-12	cif/ Adding structures of 7211783, 7211784, 7211785, 7211786 via cif-deposit CGI script.	7211786.cif