Crystallography Open Database

Information card for entry 4316867

Preview

Coordinates	4316867.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 4 in text
Formula	C122.5 H158 B2 Cr2 F48 N2 O3.5 P8 Si2
Calculated formula	C122.5 H146 B2 Cr2 F48 N2 O3.5 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	14.2386 ± 0.0005 Å
b	17.1753 ± 0.0006 Å
c	31.8445 ± 0.0011 Å
α	88.101 ± 0.002°
β	86.562 ± 0.002°
γ	69.587 ± 0.002°
Cell volume	7284.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1308
Residual factor for significantly intense reflections	0.0932
Weighted residual factors for significantly intense reflections	0.247
Weighted residual factors for all reflections included in the refinement	0.2768
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4316867.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316867.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316867.cif
10376	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316867 via cif-deposit CGI script.	4316867.cif