Crystallography Open Database

Information card for entry 4112648

Preview

Coordinates	4112648.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cr3(dpa)4(NCS)2.2Benzene
Formula	C54 H44 Cr3 N14 S2
Calculated formula	C54 H44 Cr3 N14 S2
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	16.956 ± 0.006 Å
b	18.688 ± 0.006 Å
c	16.949 ± 0.006 Å
α	90°
β	108.149 ± 0.006°
γ	90°
Cell volume	5103 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4112648.html