Crystallography Open Database

Information card for entry 4112984

Preview

Coordinates	4112984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H3 Cl5 Cu2 F42 N6 O3
Calculated formula	C69 H3 Cl5 Cu2 F42 N6 O3
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	13.964 ± 0.006 Å
b	16.264 ± 0.007 Å
c	16.295 ± 0.008 Å
α	86.66 ± 0.04°
β	74.89 ± 0.04°
γ	84.63 ± 0.04°
Cell volume	3555 ± 3 Å³
Cell temperature	123.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.34
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.	4112984.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112984.cif
65403	2012-09-05	cif/ Adding structures of 4112984 via cif-deposit CGI script.	4112984.cif