Crystallography Open Database

Information card for entry 4303934

Preview

Coordinates	4303934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H52 B Mo2 N12
Calculated formula	C64 H52 B Mo2 N12
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[n]12ccccc1N(c1ncccc1)[Mo]134[n]5ccccc5N([Mo]21(N(c1ncccc1)c1cccc[n]41)[n]1ccccc1N3c1ncccc1)c1ncccc1
Title of publication	Oxidation Chemistry of Axially Protected Mo2 and W2 Quadruply Bonded Compounds
Authors of publication	Michael Nippe; Eric Victor; John F. Berry
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	11889 - 11895
a	20.596 ± 0.002 Å
b	18.554 ± 0.002 Å
c	16.2879 ± 0.0017 Å
α	90°
β	122.106 ± 0.001°
γ	90°
Cell volume	5272.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0383
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179077 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/39.	4303934.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303934.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303934.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303934.cif