Crystallography Open Database

Information card for entry 4116498

Preview

Coordinates	4116498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 Ru2 S4 Ti2
Calculated formula	C30 H40 Ru2 S4 Ti2
SMILES	[Ru]123456([c]7([c]5([c]1([c]3([c]47C)C)C)C)C)[S]1[Ti]345789([cH]%10[cH]7[cH]3[cH]5[cH]4%10)[Ti]3457%101([cH]1[cH]4[cH]5[cH]7[cH]31)[S]2[Ru]1234([c]5([c]1([c]2([c]4([c]35C)C)C)C)C)([S]8%10)[S]69
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	16.799 ± 0.001 Å
b	19.335 ± 0.002 Å
c	10.035 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3259.5 ± 0.5 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0
Residual factor for significantly intense reflections	0
Weighted residual factors for significantly intense reflections	0
Weighted residual factors for all reflections included in the refinement	0.024
Goodness-of-fit parameter for all reflections included in the refinement	2.704
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.