Crystallography Open Database

Information card for entry 1559100

Preview

Coordinates	1559100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H90 Si2
Calculated formula	C78 H90 Si2
SMILES	c1(c2c(c3c1c1CCCc4c5c6c(c(c5c5CCCc3c5c14)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1ccccc1c6)cc1c(c2)cccc1)C#C[Si](C(C)C)(C(C)C)C(C)C.c1(cc(cc(c1)C)C)C.c1(cc(cc(c1)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	8.8789 ± 0.0006 Å
b	12.7356 ± 0.0005 Å
c	14.6701 ± 0.0009 Å
α	99.626 ± 0.004°
β	104.748 ± 0.006°
γ	98.811 ± 0.004°
Cell volume	1547.94 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0803
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1559100.cif