Crystallography Open Database

Information card for entry 1559099

Preview

Coordinates	1559099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H62 Si2
Calculated formula	C52 H62 Si2
SMILES	c1(c2ccccc2c2c1c1c3c4c(c5c(c6ccccc6c5c3CCC1)C#C[Si](C(C)C)(C(C)C)C(C)C)CCCc24)C#C[Si](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	7.7 ± 0.0005 Å
b	8.2465 ± 0.0005 Å
c	17.9156 ± 0.0008 Å
α	89.138 ± 0.004°
β	79.878 ± 0.004°
γ	75.346 ± 0.005°
Cell volume	1082.95 ± 0.11 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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.	1559099.cif