Crystallography Open Database

Information card for entry 4087648

Preview

Coordinates	4087648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H82 N2 Se2 Th2
Calculated formula	C60 H82 N2 Se2 Th2
SMILES	[c]12([c]3([cH]4[c]5(C(C)(C)C)[cH]2[Th]21345([Se]c1ccccc1)N(c1ccc(cc1)C)[Th]1345([c]6([c]3([cH]4[c]5([cH]16)C(C)(C)C)C(C)(C)C)C(C)(C)C)(N2c1ccc(cc1)C)[Se]c1ccccc1)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	10.43 ± 0.003 Å
b	11.928 ± 0.004 Å
c	12.973 ± 0.004 Å
α	69.921 ± 0.005°
β	86.661 ± 0.006°
γ	66.213 ± 0.005°
Cell volume	1381 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4087648.cif