Crystallography Open Database

Information card for entry 8103222

Preview

Coordinates	8103222.cif

Structure parameters

Formula	C22 H19 Cl N4 O5
Calculated formula	C22 H19 Cl N4 O5
SMILES	c1(c(c(cc(c1)Cl)Cn1cncc1)O)Cn1cncc1.c1(C(=O)O)ccc(C(=O)O)cc1
Title of publication	Crystal structure of 2,6-bis[(imidazol-1-yl)methyl]-4-chlorophenol — terephthalic acid (1:1), C14H13ClN4O • C8H6O4
Authors of publication	Wenhai Wang; Lingxin Chen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	531
a	7.207 ± 0.002 Å
b	12.087 ± 0.007 Å
c	12.213 ± 0.004 Å
α	103.01 ± 0.04°
β	90.08 ± 0.03°
γ	102.2 ± 0.03°
Cell volume	1011.8 ± 0.8 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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.	8103222.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103222.cif
32564	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103222 via cif-deposit CGI script.	8103222.cif