Crystallography Open Database

Information card for entry 7049925

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Coordinates	7049925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H101 Cl2 O2 P2 Th
Calculated formula	C73 H101 Cl2 O2 P2 Th
Title of publication	Experimental and computational studies on a three-membered diphosphido thorium metallaheterocycle [η<sup>5</sup>-1,3-(Me<sub>3</sub>C)<sub>2</sub>C<sub>5</sub>H<sub>3</sub>]<sub>2</sub>Th[η<sup>2</sup>-P<sub>2</sub>(2,4,6-<sup>i</sup>Pr<sub>3</sub>C<sub>6</sub>H<sub>2</sub>)<sub>2</sub>].
Authors of publication	Zhang, Congcong; Wang, Yongsong; Hou, Guohua; Ding, Wanjian; Zi, Guofu; Walter, Marc D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	20
Pages of publication	6921 - 6930
a	11.5508 ± 0.0002 Å
b	13.8153 ± 0.0003 Å
c	21.1736 ± 0.0004 Å
α	85.745 ± 0.002°
β	83.053 ± 0.002°
γ	84.314 ± 0.002°
Cell volume	3330.9 ± 0.11 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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