Crystallography Open Database

Information card for entry 4508365

Preview

Coordinates	4508365.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tris(acetonitrile)(nitrosyl)[(oxydibenzene-2,1-diyl)bis(diphenylphosphane-κ<i>P</i>)]molybdenum tetrakis[3'5-bis(trifluoromethyl)phenyl]borate hemipentane solvate
Formula	C153 H110 B2 F48 Mo2 N8 O4 P4
Calculated formula	C153 H110 B2 F48 Mo2 N8 O4 P4
Title of publication	Highly Efficient Large Bite Angle Diphosphine Substituted Molybdenum Catalyst for Hydrosilylation
Authors of publication	Chakraborty, Subrata; Blacque, Olivier; Fox, Thomas; Berke, Heinz
Journal of publication	ACS Catalysis
Year of publication	2013
Journal volume	3
Journal issue	10
Pages of publication	2208
a	12.4979 ± 0.0002 Å
b	15.4233 ± 0.0003 Å
c	19.774 ± 0.0004 Å
α	88.382 ± 0.002°
β	81.163 ± 0.002°
γ	87.527 ± 0.001°
Cell volume	3761.96 ± 0.12 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
179619 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/83.	4508365.cif
89683	2013-11-10	cif/ Adding structures of 4508365 via cif-deposit CGI script.	4508365.cif