Crystallography Open Database

Information card for entry 1520591

1520590 << 1520591 >> 1520592

Preview

Coordinates	1520591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H72 Th
Calculated formula	C49 H72 Th
SMILES	[c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Th]16789%10%112345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C9)C(C)(C)C)C(C)(C)C)C[CH]%10=[CH]%11c1ccccc1)C(C)(C)C)C(C)(C)C.c1ccccc1
Title of publication	C‒H bond activation induced by thorium metallacyclopropene complexes: a combined experimental and computational study
Authors of publication	Fang, Bo; Zhang, Lei; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	8
Pages of publication	4897
a	10.468 ± 0.003 Å
b	11.297 ± 0.003 Å
c	18.569 ± 0.005 Å
α	80.098 ± 0.005°
β	82.085 ± 0.004°
γ	78.986 ± 0.005°
Cell volume	2110.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
153077 (current)	2015-08-08	cif/ Updating files of 1520589, 1520590, 1520591, 1520592, 1520593, 1520594 Original log message: Adding full bibliography for 1520589--1520594.cif.	1520591.cif
139372	2015-06-19	cif/ Adding structures of 1520589, 1520590, 1520591, 1520592, 1520593, 1520594 via cif-deposit CGI script.	1520591.cif