Crystallography Open Database

Information card for entry 4089461

Preview

Coordinates	4089461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 Cl2 N4 O Ti
Calculated formula	C34 H36 Cl2 N4 O Ti
SMILES	C1(N=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)=[N](c2ccc(cc2)C)[Ti]2345([cH]6[cH]3[cH]4[cH]5[cH]62)(Cl)(Cl)O1
Title of publication	Coordination and Reactivity Study of Group 4 and 10 Transition Metal Complexes ofN-Imidazol-2-ylidene-N′-p-tolylureate and Thioureate Ligands
Authors of publication	Harkness, Michael B.; Alvarado, Edwin; Badaj, Anna C.; Skrela, Barbara C.; Fan, Louie; Lavoie, Gino G.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	11
Pages of publication	3309
a	10.7126 ± 0.0004 Å
b	15.673 ± 0.0005 Å
c	19.6255 ± 0.0007 Å
α	90°
β	98.552 ± 0.002°
γ	90°
Cell volume	3258.5 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.1203
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
243650 (current)	2019-11-26	cif/ Adding structures of 4089461, 4089462, 4089463, 4089464, 4089465 via cif-deposit CGI script.	4089461.cif