Crystallography Open Database

Information card for entry 4087644

Preview

Coordinates	4087644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H76 N2 Th
Calculated formula	C53 H76 N2 Th
SMILES	[c]12([cH]3[c]4([c]5([cH]1[Th]16782345([c]2([cH]1[c]6([c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)(N(c1ccccc1)c1ccccc1)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	13.205 ± 0.0019 Å
b	18.116 ± 0.003 Å
c	19.834 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4744.7 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.054
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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.	4087644.cif