Crystallography Open Database

Information card for entry 4087645

Preview

Coordinates	4087645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H80 B N Th
Calculated formula	C49 H80 B N Th
SMILES	[ThH]12345678(N(c9ccc(cc9)C)B9C%10CCCC9CCC%10)([c]9([c]1([cH]2[c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]5([cH]6[c]7([cH]81)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	11.5342 ± 0.001 Å
b	19.9503 ± 0.0017 Å
c	20.4889 ± 0.0016 Å
α	90°
β	107.25 ± 0.004°
γ	90°
Cell volume	4502.6 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.0331
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4087645.cif