Crystallography Open Database

Information card for entry 4072349

Preview

Coordinates	4072349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H65 B F20 N P Ti
Calculated formula	C58 H65 B F20 N P Ti
Title of publication	Selective Catalytic Dimerization of Neohexene by [Cp*Ti(NPtBu3)Me][B(C6F5)4]
Authors of publication	Friesen, Dawn M.; Piers, Warren E.; Parvez, Masood
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	24
Pages of publication	6596
a	21.327 ± 0.004 Å
b	20.487 ± 0.006 Å
c	26.1 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	11404 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0929
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1746
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178612 (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 4/07/23.	4072349.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072349.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072349.cif
44362	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072349 via cif-deposit CGI script.	4072349.cif