Crystallography Open Database

Information card for entry 2300301

Preview

Coordinates	2300301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Cl N O6
Calculated formula	C6 H6 Cl0.99 N O5.96
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	5.5046 ± 0.0011 Å
b	13.574 ± 0.003 Å
c	17.423 ± 0.005 Å
α	90°
β	137.919 ± 0.017°
γ	90°
Cell volume	872.5 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0805
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2300301.html