Crystallography Open Database

Information card for entry 4112637

Preview

Coordinates	4112637.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cr3(dpa)4Cl2, toluene
Formula	C47 H40 Cl2 Cr3 N12
Calculated formula	C47 H40 Cl2 Cr3 N12
Title of publication	Molecular and Electronic Structures by Design: Tuning Symmetrical and Unsymmetrical Linear Trichromium Chains
Authors of publication	John F. Berry; F. Albert Cotton; Tongbu Lu; Carlos A. Murillo; Brian K. Roberts; Xiaoping Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	7082 - 7096
a	18.475 ± 0.0017 Å
b	14.965 ± 0.004 Å
c	16.469 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4553.3 ± 1.3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178897 (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 4/11/26.	4112637.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112637.cif
65046	2012-09-04	cif/ Adding structures of 4112637 via cif-deposit CGI script.	4112637.cif