Crystallography Open Database

Information card for entry 1559102

Preview

Coordinates	1559102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H66 Si2
Calculated formula	C60 H66 Si2
SMILES	c12c(c3c(cc2)cccc3)c2c(c1C#C[Si](C(C)C)(C(C)C)C(C)C)c1CCCc3c1c1c2CCCc1c1c(c2c(c31)c1c(cc2)cccc1)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	8.1631 ± 0.0003 Å
b	13.8454 ± 0.0006 Å
c	21.1693 ± 0.0008 Å
α	90°
β	91.995 ± 0.004°
γ	90°
Cell volume	2391.13 ± 0.16 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0587
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1559102.cif