Crystallography Open Database

Information card for entry 7243040

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Coordinates	7243040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H20 N4 S2
Calculated formula	C31 H17 N4 S2
Title of publication	Multi-color mechanochromic luminescence of three polymorphic crystals of a donor‒acceptor-type benzothiadiazole derivative
Authors of publication	Ito, Suguru; Nagai, Sayaka; Ubukata, Takashi; Tachikawa, Takashi
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	34
Pages of publication	5899 - 5907
a	17.5816 ± 0.0006 Å
b	20.1048 ± 0.0007 Å
c	6.9531 ± 0.0003 Å
α	90°
β	95.208 ± 0.004°
γ	90°
Cell volume	2447.6 ± 0.16 Å³
Cell temperature	223 K
Ambient diffraction temperature	223.15 K
Number of distinct elements	4
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	0.0609
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1617
Weighted residual factors for all reflections included in the refinement	0.1857
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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