Crystallography Open Database

Information card for entry 8102182

Preview

Coordinates	8102182.cif

Structure parameters

Chemical name	bis(3-hydroxypyridinium) 1,4-benzenedicarboxylate
Formula	C18 H16 N2 O6
Calculated formula	C18 H16 N2 O6
Title of publication	Crystal structure of bis(3-hydroxypyridinium) 1,4-benzenedicarboxylate, [C5NH5(OH)]2[C6H4(COO)2]
Authors of publication	Jing-Cai Yao; Jian-Hua Qin; Qing-Bo Sun; Li Qu; Yan-Ge Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	1
Pages of publication	11
a	4.9775 ± 0.0009 Å
b	15.705 ± 0.003 Å
c	10.6234 ± 0.0018 Å
α	90°
β	100.201 ± 0.002°
γ	90°
Cell volume	817.3 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
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	0.0522
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102182.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102182.cif
12921	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102182 via cif-deposit CGI script.	8102182.cif