Crystallography Open Database

Information card for entry 4336316

Preview

Coordinates	4336316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H49 F3 N4 O3 S Ti3
Calculated formula	C31 H49 F3 N4 O3 S Ti3
SMILES	C(F)(F)(F)S(=O)(=O)O[Ti]123456([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)N1[Ti]2347([c]8([c]2([c]3([c]4([c]78C)C)C)C)C)(N5)[NH2][Ti]23451([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)N6
Title of publication	Reactivity with Electrophiles of Imido Groups Supported on Trinuclear Titanium Systems
Authors of publication	Jorge Caballo; Mariano González-Moreiras; Miguel Mena; Adrián Pérez-Redondo; Carlos Yélamos
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11519 - 11529
a	11.8641 ± 0.0018 Å
b	19.143 ± 0.004 Å
c	18.043 ± 0.003 Å
α	90°
β	117.84 ± 0.01°
γ	90°
Cell volume	3623.5 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
179466 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/63.	4336316.cif
102294	2014-02-19	cif/ Adding structures of 4336316 via cif-deposit CGI script.	4336316.cif