Crystallography Open Database

Information card for entry 4309758

Preview

Coordinates	4309758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H39 B Cl Mo N6 O2 P
Calculated formula	C29 H39 B Cl Mo N6 O2 P
SMILES	[Mo]12(=O)([n]3n([BH](n4[n]1c(cc4C)C)n1c(cc(C)[n]21)C)c(cc3C)C)([O]=P(c1ccccc1)(C)C)Cl.c1ccccc1
Title of publication	Oxygen Atom Transfer Reactivity from a Dioxo-Mo(VI) Complex to Tertiary Phosphines: Synthesis, Characterization, and Structure of Phosphoryl Intermediate Complexes
Authors of publication	Victor N. Nemykin; Partha Basu
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7494 - 7502
a	13.67 ± 0.03 Å
b	16.59 ± 0.02 Å
c	14.722 ± 0.015 Å
α	90°
β	91.88 ± 0.13°
γ	90°
Cell volume	3337 ± 9 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.2369
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for all reflections	0.2341
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	0.9845
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
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.	4309758.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309758.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309758.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4309758.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309758.cif