Crystallography Open Database

Information card for entry 2104712

Preview

Coordinates	2104712.cif
Original IUCr paper	HTML

Structure parameters

Formula	C6 H6 Cl N O6
Calculated formula	C6 H6 Cl N O6
Title of publication	Reversible phase transition of pyridinium-3-carboxylic acid perchlorate
Authors of publication	Ye, Heng-Yun; Chen, Li-Zhuang; Xiong, Ren-Gen
Journal of publication	Acta Crystallographica Section B
Year of publication	2010
Journal volume	66
Journal issue	3
Pages of publication	387 - 395
a	7.4 ± 0.007 Å
b	16.996 ± 0.013 Å
c	7.865 ± 0.007 Å
α	90°
β	112.717 ± 0.012°
γ	90°
Cell volume	912.4 ± 1.4 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	0.0861
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.206
Weighted residual factors for all reflections included in the refinement	0.2155
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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/2104712.html