Crystallography Open Database

Information card for entry 4316865

Preview

Coordinates	4316865.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 3(LT) in text
Formula	C84 H133 B Cr2 F24 N2 O1.5 P8 Si2
Calculated formula	C84 H133 B Cr2 F24 N2 O1.5 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	14.507 ± 0.0004 Å
b	29.6682 ± 0.0009 Å
c	24.1919 ± 0.0007 Å
α	90°
β	96.531 ± 0.002°
γ	90°
Cell volume	10344.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
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	0.103
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.2088
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4316865.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316865.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316865.cif
10374	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316865 via cif-deposit CGI script.	4316865.cif