Crystallography Open Database

Information card for entry 4082198

Preview

Coordinates	4082198.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cp*Ti{PhC(NiPr)2}{N(C(C6F5)NOtBu)C(C6F5)NC(C6F5)N}
Formula	C48 H43 F15 N6 O Ti
Calculated formula	C48 H43 F15 N6 O Ti
SMILES	[Ti]123456(N=C(N=C(N1C(=N\OC(C)(C)C)\c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([N](=C(N2C(C)C)c1ccccc1)C(C)C)[c]1([c]3([c]4([c]5([c]61C)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	12.6244 ± 0.0001 Å
b	18.3472 ± 0.0002 Å
c	20.5455 ± 0.0002 Å
α	90°
β	97.6073 ± 0.0004°
γ	90°
Cell volume	4716.91 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for all reflections	0.0577
Weighted residual factors for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.0572
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.	4082198.cif
92229	2014-01-12	cif/ Adding structures of 4082193, 4082194, 4082195, 4082196, 4082197, 4082198, 4082199, 4082200 via cif-deposit CGI script.	4082198.cif