Crystallography Open Database

Information card for entry 4112982

Preview

Coordinates	4112982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H12 Cl2 Cu2 F30 N6 O4
Calculated formula	C67 H12 Cl2 Cu2 F30 N6 O4
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	13.979 ± 0.003 Å
b	15.646 ± 0.003 Å
c	15.932 ± 0.004 Å
α	78.753 ± 0.004°
β	73.062 ± 0.004°
γ	74.027 ± 0.004°
Cell volume	3179.6 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 all reflections	0.2275
Residual factor for significantly intense reflections	0.1043
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.2652
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178900 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/29.	4112982.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112982.cif
65401	2012-09-05	cif/ Adding structures of 4112982 via cif-deposit CGI script.	4112982.cif