Crystallography Open Database

Information card for entry 1558584

Preview

Coordinates	1558584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H30 F6 O6
Calculated formula	C48 H30 F6 O6
SMILES	c1(c(c(c(c(c1c1ccc(cc1)C(=O)OC)c1c(F)c(F)ccc1)c1ccc(cc1)C(=O)OC)c1c(F)c(F)ccc1)c1ccc(cc1)C(=O)OC)c1c(c(F)ccc1)F
Title of publication	Design of a molecular memory element with an alternating circular array of dipolar rotors and rotation suppressors
Authors of publication	Miyazaki, Takuya; Shoji, Yoshiaki; Ishiwari, Fumitaka; Kajitani, Takashi; Fukushima, Takanori
Journal of publication	Chemical Science
Year of publication	2020
a	9.423 ± 0.002 Å
b	40.326 ± 0.008 Å
c	10.692 ± 0.002 Å
α	90 ± 0.03°
β	107.3 ± 0.03°
γ	90 ± 0.03°
Cell volume	3879.1 ± 1.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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