Crystallography Open Database

Information card for entry 4082196

Preview

Coordinates	4082196.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PhC(NOtBu)Ph
Formula	C17 H19 N O
Calculated formula	C17 H19 N O
SMILES	C(C)(C)(C)ON=C(c1ccccc1)c1ccccc1
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	8.46178 ± 0.00011 Å
b	10.8796 ± 0.00015 Å
c	15.6091 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1436.99 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.031
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for all reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0323
Weighted residual factors for all reflections included in the refinement	0.0322
Goodness-of-fit parameter for all reflections included in the refinement	0.9227
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4082196.cif
92229	2014-01-12	cif/ Adding structures of 4082193, 4082194, 4082195, 4082196, 4082197, 4082198, 4082199, 4082200 via cif-deposit CGI script.	4082196.cif