Crystallography Open Database

Information card for entry 7203745

7203744 << 7203745 >> 7203746

Preview

Coordinates	7203745.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	binicotinic acid hydrochloride dihydrate
Formula	C12 H13 Cl N2 O6
Calculated formula	C12 H13 Cl N2 O6
Title of publication	Protonation-assisted spontaneous resolution: formation of a homochiral 2D interpenetrated hydrogen-bonded network from 4,4?-binicotinic acid under highly acidic conditions
Authors of publication	Custelcean, Radu; Gorbunova, Maryna G.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	49
Pages of publication	297
a	10.665 ± 0.006 Å
b	6.222 ± 0.003 Å
c	11.579 ± 0.006 Å
α	90°
β	116.74 ± 0.009°
γ	90°
Cell volume	686.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.166
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
180368 (current)	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 7/20/37.	7203745.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203745.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203745.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203745.cif