Crystallography Open Database

Information card for entry 1506380

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Structure parameters

Chemical name	4-iodobenzoic acid
Formula	C7 H5 I O2
Calculated formula	C7 H5 I O2
SMILES	Ic1ccc(C(=O)O)cc1
Title of publication	On the solid state structure of 4-iodobenzoic acid.
Authors of publication	Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
Journal of publication	The journal of physical chemistry. A
Year of publication	2005
Journal volume	109
Journal issue	11
Pages of publication	2586 - 2593
a	4.0567 ± 0.0012 Å
b	5.9409 ± 0.0017 Å
c	30.223 ± 0.009 Å
α	90°
β	91.019 ± 0.004°
γ	90°
Cell volume	728.3 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.331
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506380.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506380.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506380.cif
50269	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506380 via cif-deposit CGI script.	1506380.cif