Crystallography Open Database

Information card for entry 4316864

Preview

Coordinates	4316864.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 2 in text
Formula	C46 H104 Cr2 N2 P8 Si2
Calculated formula	C46 H104 Cr2 N2 P8 Si2
Title of publication	Unusual Electronic Effects Imparted by Bridging Dinitrogen: an Experimental and Theoretical Investigation
Authors of publication	Wesley A. Hoffert; Anthony K. Rappé; Matthew P. Shores
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9497 - 9507
a	18.0902 ± 0.0005 Å
b	19.6306 ± 0.0005 Å
c	34.351 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	12198.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1062
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179248 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/68.	4316864.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316864.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316864.cif
10373	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316864 via cif-deposit CGI script.	4316864.cif