Crystallography Open Database

Information card for entry 1548252

Preview

Structure parameters

Formula	C25 H28 O5 S2 Si2
Calculated formula	C25 H28 O5 S2 Si2
SMILES	S1C(SC(=C1C(=O)OC)C(=O)OC)=Cc1cc(C#C[Si](C)(C)C)c(cc1C#C[Si](C)(C)C)C=O
Title of publication	Tracking molecular resonance forms of donor-acceptor push-pull molecules by single-molecule conductance experiments
Authors of publication	Henriette Lissau; Riccardo Frisenda; Stine T. Olsen; Martyn Jevric; Christian R. Parker; Anders Kadziola; Thorsten Hansen; Herre S. J. van der Zant; Mogens Brondsted Nielsen; Kurt V. Mikkelsen
Journal of publication	Nature Communications
Year of publication	2015
Journal volume	6
Pages of publication	10233
a	15.4348 ± 0.0012 Å
b	7.2594 ± 0.0006 Å
c	24.961 ± 0.002 Å
α	90°
β	93.585 ± 0.003°
γ	90°
Cell volume	2791.3 ± 0.4 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 2 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	0.0661
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548252.cif
203685	2017-11-28	cif/ Adding structures of 1548252 via cif-deposit CGI script.	1548252.cif