Crystallography Open Database

Information card for entry 4110922

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Structure parameters

Formula	C40 H52 O3 Si2
Calculated formula	C40 H52 O3 Si2
SMILES	O1C(=O)[C@@H]2[C@@H]3c4ccccc4[C@@H](c4c(C#C[Si](C(C)C)(C(C)C)C(C)C)ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c34)[C@@H]2C1=O
Title of publication	Conjugated Polymers in an Arene Sandwich
Authors of publication	Anne J. McNeil; Peter Müller; James E. Whitten; Timothy M. Swager
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12426 - 12427
a	19.7499 ± 0.0009 Å
b	9.2408 ± 0.0005 Å
c	21.8961 ± 0.001 Å
α	90°
β	110.569 ± 0.002°
γ	90°
Cell volume	3741.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0592
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
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.	4110922.cif
178880	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110922.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110922.cif
59929	2012-06-14	cif/ Adding structures of 4110922 via cif-deposit CGI script.	4110922.cif