Crystallography Open Database

Information card for entry 2300302

Preview

Coordinates	2300302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Cl N O6
Calculated formula	C6 H6 Cl N O6
SMILES	c1cc(cc[nH+]1)C(=O)O.Cl(=O)(=O)(=O)[O-]
Title of publication	Reversible structural phase transition of pyridinium-4-carboxylic acid perchlorate
Authors of publication	Ye, Heng-Yun; Cai, Hong-Ling; Ge, Jia-Zeng; Xiong, Ren-Gen
Journal of publication	Journal of Applied Crystallography
Year of publication	2010
Journal volume	43
Journal issue	5
Pages of publication	1031 - 1035
a	17.356 ± 0.006 Å
b	13.241 ± 0.003 Å
c	16.161 ± 0.007 Å
α	90°
β	138.055 ± 0.017°
γ	90°
Cell volume	2482.5 ± 1.7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.0394
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
203218 (current)	2017-11-15	cif/2/30/ Updating bibliography in entries 2300296, 2300297, 2300298, 2300299, 2300300, 2300301, 2300302.	2300302.cif
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300302.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2300302.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2300302.cif
4091	2010-12-16	../uploads/cif-deposit/cod/cif Adding structures of 2300302 via cif-deposit CGI script.	2300302.cif