Crystallography Open Database

Information card for entry 4500602

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Structure parameters

Formula	C8 H7 I O5
Calculated formula	C8 H7 I O5
SMILES	Ic1cc(cc(c1)C(=O)O)C(=O)O.O
Title of publication	Halogen Bonding in the Assembly of Coordination Polymers Based on 5-Iodo-Isophthalic Acid
Authors of publication	Zang, Shuang-Quan; Fan, Ya-Juan; Li, Jia-Bin; Hou, Hong-Wei; Mak, Thomas C. W.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	8
Pages of publication	3395
a	14.341 ± 0.003 Å
b	9.6028 ± 0.0019 Å
c	7.2024 ± 0.0014 Å
α	90°
β	97.63 ± 0.03°
γ	90°
Cell volume	983.1 ± 0.3 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	0.0568
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4500602.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4500602.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500602.cif
34566	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500602, 4500603, 4500604, 4500605, 4500606, 4500607, 4500608, 4500609 via cif-deposit CGI script.	4500602.cif