Crystallography Open Database

Information card for entry 4134091

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Coordinates	4134091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H42 F3 O4 P2 S Se2
Calculated formula	C52 H42 F3 O4 P2 S Se2
Title of publication	Dual Chalcogen-Chalcogen Bonding Catalysis.
Authors of publication	Wang, Wei; Zhu, Haofu; Feng, Lei; Yu, Qun; Hao, Jing-Cheng; Zhu, Rongxiu; Wang, Yao
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	20.6736 ± 0.0004 Å
b	15.6007 ± 0.0004 Å
c	36.5467 ± 0.0006 Å
α	90°
β	106.33 ± 0.002°
γ	90°
Cell volume	11311.6 ± 0.4 Å³
Cell temperature	172.98 ± 0.1 K
Ambient diffraction temperature	172.98 ± 0.1 K
Number of distinct elements	7
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	0.1081
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for significantly intense reflections	0.2335
Weighted residual factors for all reflections included in the refinement	0.2578
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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