Crystallography Open Database

Information card for entry 4074876

Preview

Coordinates	4074876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H11 B F15 O V
Calculated formula	C28 H11 B F15 O V
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[V]16782345([cH]2[cH]1[cH]6[cH]7[cH]82)[OH][B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Vanadocene-Mediated Ionization of Water in the Aqua Species [H2O·B(C6F5)3]: Structural Characterization of the Hydride and Hydroxide Complexes [Cp2V(μ-H)B(C6F5)3] and [Cp2V(μ-OH)B(C6F5)3]
Authors of publication	Choukroun, Robert; Lorber, Christian; Vendier, Laure; Lepetit, Christine
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	7
Pages of publication	1551
a	11.9753 ± 0.0009 Å
b	17.2725 ± 0.0013 Å
c	12.4722 ± 0.0009 Å
α	90°
β	103.225 ± 0.006°
γ	90°
Cell volume	2511.4 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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
178637 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/48.	4074876.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074876.cif
48929	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074875, 4074876 via cif-deposit CGI script.	4074876.cif