Crystallography Open Database

Information card for entry 1575074

Preview

Coordinates	1575074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H27 B11 S2 Ti
Calculated formula	C12 H27 B11 S2 Ti
Title of publication	Cluster versus coordination: the chemistry of cyclopentadienyl titanium and vanadium complexes with B- and C-functionalized carborane-thiols, [C2B10H12−n(SH)n] (n = 2 or 3)
Authors of publication	Bairagi, Subhash; Patel, Deepak Kumar; Chatterjee, Debipada; Kučeráková, Monika; Macháček, Jan; Base, Tomas; Pradeep, Thalappil; Ghosh, Sundargopal
Journal of publication	Chemical Science
Year of publication	2025
a	12.1687 ± 0.0009 Å
b	12.8758 ± 0.001 Å
c	26.9268 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4218.9 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
301215 (current)	2025-07-11	cif/ Adding structures of 1575071, 1575072, 1575073, 1575074, 1575075, 1575076 via cif-deposit CGI script.	1575074.cif