Crystallography Open Database

Information card for entry 4316866

Preview

Coordinates	4316866.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 3(RT) in text
Formula	C78 H118 B Cr2 F24 N2 P8 Si2
Calculated formula	C78 H118 B Cr2 F24 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	14.6116 ± 0.0006 Å
b	30.4203 ± 0.0013 Å
c	24.9312 ± 0.001 Å
α	90°
β	96.848 ± 0.002°
γ	90°
Cell volume	11002.6 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.161
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.2197
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	4316866.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316866.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316866.cif
10375	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316866 via cif-deposit CGI script.	4316866.cif