Crystallography Open Database

Information card for entry 1575076

Preview

Coordinates	1575076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H160 B40 O4 S20 Ti12
Calculated formula	C88 H160 B40 O4 S20 Ti12
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	13.468 ± 0.0008 Å
b	24.0416 ± 0.0015 Å
c	22.536 ± 0.0016 Å
α	90°
β	100.988 ± 0.002°
γ	90°
Cell volume	7163.2 ± 0.8 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1575076.cif