Crystallography Open Database

Information card for entry 4074875

Preview

Coordinates	4074875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H11 B F15 V
Calculated formula	C28 H11 B F15 V
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[V]16782345([cH]2[cH]1[cH]6[cH]7[cH]82)[H][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	18.733 ± 0.002 Å
b	15.9994 ± 0.0017 Å
c	19.453 ± 0.002 Å
α	90°
β	95.807 ± 0.009°
γ	90°
Cell volume	5800.5 ± 1.1 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.1973
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	0.743
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.	4074875.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074875.cif
48929	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074875, 4074876 via cif-deposit CGI script.	4074875.cif