Crystallography Open Database

Information card for entry 4112981

Preview

Coordinates	4112981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H15 Cl7 Cu2 F30 N6 O1.62
Calculated formula	C68 H15 Cl7 Cu2 F30 N6 O1.62
Title of publication	Biscopper Complexes of meso-Aryl-Substituted Hexaphyrin: Gable Structures and Varying Antiferromagnetic Coupling
Authors of publication	Soji Shimizu; Venkataramanarao G. Anand; Ryuichiro Taniguchi; Ko Furukawa; Tatsuhisa Kato; Toshihiko Yokoyama; Atsuhiro Osuka
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12280 - 12281
a	18.37 ± 0.03 Å
b	16.2 ± 0.02 Å
c	25.17 ± 0.04 Å
α	90°
β	113.52 ± 0.09°
γ	90°
Cell volume	6868 ± 18 Å³
Cell temperature	123.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112981.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112981.cif
65400	2012-09-05	cif/ Adding structures of 4112981 via cif-deposit CGI script.	4112981.cif