Crystallography Open Database

Information card for entry 4087642

Preview

Coordinates	4087642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H70 N2 O Th
Calculated formula	C46 H70 N2 O Th
SMILES	[c]12([c]3([cH]4[c]5([cH]1[Th]167892345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)(c1ccccn1=[O]9)Nc1ccc(cc1)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Small Molecule Activation Mediated by a Thorium Terminal Imido Metallocene
Authors of publication	Zhou, Enwei; Ren, Wenshan; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	14
Pages of publication	3637
a	22.236 ± 0.004 Å
b	10.616 ± 0.0019 Å
c	18.322 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4325 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
236896 (current)	2019-11-24	cif/ Adding structures of 4087641, 4087642, 4087643, 4087644, 4087645, 4087646, 4087647, 4087648, 4087649 via cif-deposit CGI script.	4087642.cif