Crystallography Open Database

Information card for entry 4067136

Preview

Coordinates	4067136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 B N Ti
Calculated formula	C10 H15 B N Ti
SMILES	[Ti]123456789([cH]%10[cH]3[cH]2[cH]1[cH]4%10)([cH]1[cH]8[cH]6[cH]7[cH]51)[NH2][BH2][H]9
Title of publication	Structure and Bonding of Titanocene Amidoborane Complexes: A Common Bonding Motif with Their β-Agostic Organometallic Counterparts
Authors of publication	Wolstenholme, David J.; Traboulsee, Kyle T.; Decken, Andreas; McGrady, G. Sean
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	22
Pages of publication	5769
a	9.4046 ± 0.0011 Å
b	9.6243 ± 0.0011 Å
c	22.776 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2061.5 ± 0.4 Å³
Cell temperature	198 ± 1 K
Ambient diffraction temperature	198 ± 1 K
Number of distinct elements	5
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	0.1053
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.19
Diffraction radiation probe	x-ray
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
178562 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/71.	4067136.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067136.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067136.cif
34091	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067136 via cif-deposit CGI script.	4067136.cif