Crystallography Open Database

Information card for entry 7128833

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Coordinates	7128833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H50 B20 F6 S2
Calculated formula	C41.5 H50 B20 F6 S2
Title of publication	Carborane photochromism: a fatigue resistant carborane switch.
Authors of publication	Li, Chong; Aldred, Matthew P.; Harder, Rachel A.; Chen, Ying; Yufit, Dmitry S.; Zhu, Ming-Qiang; Fox, Mark A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	74
Pages of publication	9466 - 9469
a	10.9309 ± 0.0002 Å
b	25.9004 ± 0.0005 Å
c	17.5286 ± 0.0003 Å
α	90°
β	102.9 ± 0.003°
γ	90°
Cell volume	4837.35 ± 0.16 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
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	0.0866
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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