Crystallography Open Database

Information card for entry 7064359

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Coordinates	7064359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H24 B10 N2 O3 S
Calculated formula	C9 H24 B10 N2 O3 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	7.6763 ± 0.0003 Å
b	23.3782 ± 0.0009 Å
c	10.193 ± 0.0004 Å
α	90°
β	92.084 ± 0.002°
γ	90°
Cell volume	1828.01 ± 0.12 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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