Crystallography Open Database

Information card for entry 4080885

Preview

Coordinates	4080885.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ti (N2O)(NNPh2){N(NPh2)C(NAr)S}(py)
Formula	C52 H70 N6 O S Si2 Ti
Calculated formula	C52 H70 N6 O S Si2 Ti
SMILES	[Ti]123(S/C(=N\c4c(cccc4C(C)C)C(C)C)N1N(c1ccccc1)c1ccccc1)([O](CCN2[Si](C)(C)C)CCN3[Si](C)(C)C)[n]1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Synthesis and Reactivity of Titanium Hydrazido Complexes Supported by Diamido-Ether Ligands
Authors of publication	Unruangsri, Junjuda; Morgan, Hannah; Schwarz, Andrew D.; Schofield, A. Daniel; Mountford, Philip
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	10
Pages of publication	3091
a	19.8316 ± 0.0002 Å
b	22.3574 ± 0.0002 Å
c	47.3876 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	21010.9 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1049
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for all reflections	0.0736
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	0.9054
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.	4080885.cif
87314	2013-07-14	cif/ Adding structures of 4080880, 4080881, 4080882, 4080883, 4080884, 4080885, 4080886, 4080887, 4080888, 4080889, 4080890, 4080891, 4080892, 4080893 via cif-deposit CGI script.	4080885.cif