Crystallography Open Database

Information card for entry 4120066

4120065 << 4120066 >> 4120067

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Structure parameters

Formula	C60 H74 Se2
Calculated formula	C60 H74 Se2
SMILES	c1(c(cccc1C(C)C)C(C)C)c1c([Se][Se]c2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)c(ccc1)c1c(cccc1C(C)C)C(C)C
Title of publication	Dispersion Forces and Counterintuitive Steric Effects in Main Group Molecules: Heavier Group 14 (Si-Pb) Dichalcogenolate Carbene Analogues with Sub-90° Interligand Bond Angles
Authors of publication	Brian D. Rekken; Thomas M. Brown; James C. Fettinger; Felicitas Lips; Heikki M. Tuononen; Rolfe H. Herber; Philip P. Power
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10134 - 10148
a	15.4658 ± 0.0014 Å
b	16.1684 ± 0.0015 Å
c	20.5084 ± 0.0019 Å
α	90°
β	91.888 ± 0.005°
γ	90°
Cell volume	5125.5 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0221
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0548
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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