Crystallography Open Database

Information card for entry 7053085

Preview

Coordinates	7053085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104.9 H160.8 Cl5.8 N19 O20 P2 S2
Calculated formula	C104 H148 Cl4 N19 O20 P2 S2
Title of publication	Anion binding of tris-(thio)urea ligands
Authors of publication	Zhang, Yanlei; Zhang, Rui; Zhao, Yanxia; Ji, Liguo; Jia, Chuandong; Wu, Biao
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	8
Pages of publication	2266
a	17.251 ± 0.003 Å
b	12.4954 ± 0.0019 Å
c	28.007 ± 0.004 Å
α	90°
β	97.612 ± 0.003°
γ	90°
Cell volume	5983.9 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1157
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.2508
Weighted residual factors for all reflections included in the refinement	0.2771
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7053085.cif
87715	2013-08-27	cif/ Adding structures of 7053085 via cif-deposit CGI script.	7053085.cif