Crystallography Open Database

Information card for entry 4082405

Preview

Coordinates	4082405.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cp*Ti{PhC(NiPr)2}{NC(NOtBu)C6F4N(C6H3Me2)C}(F)
Formula	C43 H52 F5 N5 O Ti
Calculated formula	C43 H52 F5 N5 O Ti
SMILES	[Ti]123456([N]7/C(=N/OC(C)(C)C)c8c(c(c(c(c8N(c8c(cccc8C)C)C2=7)F)F)F)F)(N(C(=[N]1C(C)C)c1ccccc1)C(C)C)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)F
Title of publication	Reactions of a Cyclopentadienyl‒Amidinate Titanium Benzimidamido Complex
Authors of publication	Groom, Laura R.; Russell, Adam F.; Schwarz, Andrew D.; Mountford, Philip
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	4
Pages of publication	1002
a	14.0552 ± 0.0002 Å
b	15.1126 ± 0.0002 Å
c	21.0286 ± 0.0004 Å
α	90°
β	95.6103 ± 0.0006°
γ	90°
Cell volume	4445.3 ± 0.12 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	0.0816
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for all reflections	0.0728
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4082405.cif
104397	2014-03-11	cif/ Adding structures of 4082401, 4082402, 4082403, 4082404, 4082405 via cif-deposit CGI script.	4082405.cif