Crystallography Open Database

Information card for entry 7064358

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Coordinates	7064358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H11 B10 N S
Calculated formula	C3 H11 B10 N S
Title of publication	Carborane isothiocyanates: synthesis, characterization and conjugation with N-nucleophiles
Authors of publication	Alpatova, Victoria M.; Rys, Evgeny G.; Smol’yakov, Alexander F.; Kononova, Elena G.; Ol'shevskaya, Valentina A.
Journal of publication	New Journal of Chemistry
Year of publication	2026
a	6.9714 ± 0.0004 Å
b	10.8737 ± 0.0007 Å
c	14.1939 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1075.97 ± 0.11 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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