Crystallography Open Database

Information card for entry 4116497

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Coordinates	4116497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 Cl Ru S2 Ti
Calculated formula	C80 H108 Cl4 Ru4 S8 Ti4
Title of publication	Electron-Deficient Early-Late Heterobimetallic Sulfido Clusters. Unusual Reactivities of Ti2Ru2S4 Cubane-Type Clusters with Four Cyclopentadienyl Coligands
Authors of publication	Shin-ichiro Kabashima; Shigeki Kuwata; Masanobu Hidai
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	7837 - 7845
a	15.8 ± 0.002 Å
b	16.424 ± 0.004 Å
c	8.073 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2094.9 ± 0.8 Å³
Cell temperature	23 K
Ambient diffraction temperature	23 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.022
Goodness-of-fit parameter for significantly intense reflections	2.46
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116497.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116497.cif
72614	2013-01-22	cif/ Adding structures of 4116497 via cif-deposit CGI script.	4116497.cif