Crystallography Open Database

Information card for entry 1552738

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Structure parameters

Formula	C40 H36 Si2
Calculated formula	C40 H36 Si2
SMILES	[Si](C#Cc1c2ccccc2c(c2c(c3ccccc3c(c12)c1ccccc1)c1ccccc1)C#C[Si](C)(C)C)(C)(C)C
Title of publication	Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
Authors of publication	Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
Journal of publication	The journal of physical chemistry. A
Year of publication	2019
Journal volume	123
Journal issue	35
Pages of publication	7558
a	16.4701 ± 0.0004 Å
b	10.2654 ± 0.0003 Å
c	19.1679 ± 0.0005 Å
α	90°
β	93.01 ± 0.0015°
γ	90°
Cell volume	3236.29 ± 0.15 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552738.cif
223167	2019-11-04	cif/ Adding structures of 1552738 via cif-deposit CGI script.	1552738.cif