Crystallography Open Database

Information card for entry 1559101

Preview

Coordinates	1559101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H60 O Si2
Calculated formula	C52 H60 O Si2
SMILES	[Si](C#CC1(c2c3CCCc4c5c(=C(c6ccccc56)C#C[Si](C(C)C)(C(C)C)C(C)C)c5cccc(c2c2c1cccc2)c5c34)O)(C(C)C)(C(C)C)C(C)C
Title of publication	Modulating the ground state, stability and charge transport in OFETs of biradicaloid Hexahydro-diindenopyrene derivatives and a proposed method to estimate the biradical character
Authors of publication	Jousselin-Oba, Tanguy; Mamada, Masashi; Okazawa, Atsushi; Marrot, Jérome; Ishida, Takayuki; Adachi, Chihaya; Yassar, Abderrahim; Frigoli, Michel
Journal of publication	Chemical Science
Year of publication	2020
a	11.6952 ± 0.0003 Å
b	12.3024 ± 0.0003 Å
c	18.2803 ± 0.0005 Å
α	72.922 ± 0.001°
β	72.859 ± 0.001°
γ	66.635 ± 0.001°
Cell volume	2259.89 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1077
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.2111
Weighted residual factors for all reflections included in the refinement	0.2323
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
256482 (current)	2020-09-17	cif/ Adding structures of 1559099, 1559100, 1559101, 1559102 via cif-deposit CGI script.	1559101.cif