Crystallography Open Database

Information card for entry 1560487

Preview

Coordinates	1560487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 F4 N2 S2
Calculated formula	C26 H16 F4 N2 S2
SMILES	s1c(C)c(nc1c1ccccc1)c1c(F)c(F)c(F)c(F)c1c1nc(sc1C)c1ccccc1
Title of publication	Fast T-Type Photochromic Crystals of Diarylbenzene
Authors of publication	Hamatani, Shota; Kitagawa, Daichi; Kobatake, Seiya
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
a	7.5367 ± 0.0005 Å
b	12.1564 ± 0.0008 Å
c	24.9857 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2289.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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