Crystallography Open Database

Information card for entry 7206241

7206240 << 7206241 >> 7206242

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Structure parameters

Formula	C13 H12 I3 N O
Calculated formula	C13 H12 I3 N O
SMILES	c1ccccc1C(=O)C[n+]1ccccc1.I[I-]I
Title of publication	Structural transformation of pyridinium iodide proceeding in the solid state
Authors of publication	Yoshida, Jun; Fuchiwaki, Junta; Nishikiori, Shin-Ichi
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	14
Pages of publication	4635
a	9.5788 ± 0.0008 Å
b	7.8985 ± 0.0007 Å
c	42.819 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3239.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0524
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.191
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7206241.cif
180393	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/62.	7206241.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206241.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206241.cif
23581	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206239, 7206240, 7206241 via cif-deposit CGI script.	7206241.cif