Crystallography Open Database

Information card for entry 4077364

Preview

Coordinates	4077364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H12 B F10 O Ta
Calculated formula	C24 H12 B F10 O Ta
SMILES	[Ta]12345678(C#[O])(CB(c9c(F)c(F)c(F)c(F)c9F)c9c(F)c(F)c(F)c(F)c9F)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Reactions of Bis(pentafluorophenyl)borane with Cp2Ta(CH2)CH3: Generation and Trapping of Tantalocene Borataalkene Complexes
Authors of publication	Cook, Kevin S.; Piers, Warren E.; Woo, Tom K.; McDonald, Robert
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	18
Pages of publication	3927
a	8.1958 ± 0.0005 Å
b	15.8023 ± 0.0009 Å
c	16.6702 ± 0.0009 Å
α	90°
β	94.167 ± 0.001°
γ	90°
Cell volume	2153.3 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0518
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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
178662 (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 4/07/73.	4077364.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077364.cif
54313	2012-04-24	cif/ Adding structures of 4077364 via cif-deposit CGI script.	4077364.cif