Crystallography Open Database

Information card for entry 1571661

Preview

Coordinates	1571661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H28 B20 N2 S2
Calculated formula	C12 H28 B20 N2 S2
Title of publication	Formation and reactivity of a unique M⋯C-H interaction stabilized by carborane cages.
Authors of publication	Liu, Xin-Ran; Cui, Peng-Fei; García-Rodeja, Yago; Solà, Miquel; Jin, Guo-Xin
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	24
Pages of publication	9274 - 9280
a	31.1627 ± 0.0009 Å
b	12.4318 ± 0.0003 Å
c	14.5172 ± 0.0004 Å
α	90°
β	107.595 ± 0.002°
γ	90°
Cell volume	5361 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0797
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1794
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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