Crystallography Open Database

Information card for entry 7064359

Preview

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
Journal volume	50
Journal issue	14
Pages of publication	6197 - 6204
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

Version history

Revision	Date	Message	Files
305840 (current)	2026-05-05	cif/ Updating files of 7064358, 7064359, 7064360 Original log message: Adding full bibliography for 7064358--7064360.cif.	7064359.cif
305232	2026-04-01	cif/ Adding structures of 7064358, 7064359, 7064360 via cif-deposit CGI script.	7064359.cif