Crystallography Open Database

Information card for entry 7703836

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Structure parameters

Formula	C16 H20 S2 Si
Calculated formula	C16 H20 S2 Si
SMILES	S(c1c([Si](c2c(SC)cccc2)(C)C)cccc1)C
Title of publication	Si-C(sp<sup>3</sup>) bond activation through oxidative addition at a Rh(i) centre.
Authors of publication	Azpeitia, S.; Martínez-Martínez, A J; Garralda, M. A.; Weller, A. S.; Huertos, M. A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	17
Pages of publication	5416 - 5419
a	8.5576 ± 0.0001 Å
b	14.0902 ± 0.0001 Å
c	13.4262 ± 0.0001 Å
α	90°
β	99.307 ± 0.001°
γ	90°
Cell volume	1597.6 ± 0.03 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0257
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0636
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7703836.cif
252754	2020-06-05	cif/ Updating files of 7703836, 7703837, 7703838, 7703839 Original log message: Adding full bibliography for 7703836--7703839.cif.	7703836.cif
249647	2020-03-24	cif/ Adding structures of 7703836, 7703837, 7703838, 7703839 via cif-deposit CGI script.	7703836.cif