Crystallography Open Database

Information card for entry 4082193

Preview

Coordinates	4082193.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C5Me5Ti(PhDIPA)(NOtBu)
Formula	C27 H43 N3 O Ti
Calculated formula	C27 H43 N3 O Ti
SMILES	[Ti]12345(=NOC(C)(C)C)([N](=C(N1C(C)C)c1ccccc1)C(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	Synthesis and Reactions of a Cyclopentadienyl-Amidinate Titaniumtert-Butoxyimido Compound
Authors of publication	Groom, Laura R.; Schwarz, Andrew D.; Nova, Ainara; Clot, Eric; Mountford, Philip
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7520
a	16.6135 ± 0.0002 Å
b	17.1813 ± 0.0002 Å
c	19.3943 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5535.94 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for all reflections	0.1035
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.0998
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4082193.cif
92229	2014-01-12	cif/ Adding structures of 4082193, 4082194, 4082195, 4082196, 4082197, 4082198, 4082199, 4082200 via cif-deposit CGI script.	4082193.cif