Crystallography Open Database

Information card for entry 4082403

Preview

Coordinates	4082403.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Me2NC(NC(C6F5)NOtBu)H
Formula	C14 H16 F5 N3 O
Calculated formula	C14 H16 F5 N3 O
SMILES	Fc1c(C(/N=C/N(C)C)=NOC(C)(C)C)c(F)c(F)c(F)c1F
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	8.3723 ± 0.0002 Å
b	8.6069 ± 0.0002 Å
c	12.1306 ± 0.0002 Å
α	98.3332 ± 0.0011°
β	110.068 ± 0.0012°
γ	102.258 ± 0.0009°
Cell volume	779.42 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for all reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0381
Weighted residual factors for all reflections included in the refinement	0.0367
Goodness-of-fit parameter for all reflections included in the refinement	1.1145
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.	4082403.cif
104397	2014-03-11	cif/ Adding structures of 4082401, 4082402, 4082403, 4082404, 4082405 via cif-deposit CGI script.	4082403.cif