Crystallography Open Database

Information card for entry 1575075

Preview

Coordinates	1575075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H130 B10 S15 Ti10
Calculated formula	C83 H130 B10 S15 Ti10
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	22.5923 ± 0.0005 Å
b	21.4585 ± 0.0009 Å
c	12.9948 ± 0.001 Å
α	90°
β	96.737 ± 0.0014°
γ	90°
Cell volume	6256.3 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2219
Weighted residual factors for all reflections included in the refinement	0.2465
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1575075.cif