Crystallography Open Database

Information card for entry 4072351

Preview

Coordinates	4072351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H65 Cl N P Ti
Calculated formula	C34 H65 Cl N P Ti
SMILES	[Ti]1234(Cl)(N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)CC(/C=C/C(C)(C)C)C(C)(C)C
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	19.162 ± 0.003 Å
b	16.439 ± 0.003 Å
c	24.513 ± 0.004 Å
α	90°
β	110.692 ± 0.01°
γ	90°
Cell volume	7224 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0689
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
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.	4072351.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072351.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072351.cif
44364	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072351 via cif-deposit CGI script.	4072351.cif