Crystallography Open Database

Information card for entry 7243039

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Coordinates	7243039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H20 N4 S2
Calculated formula	C31 H20 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	10.49993 ± 0.00015 Å
b	11.00975 ± 0.00013 Å
c	12.68737 ± 0.00015 Å
α	112.81 ± 0.0011°
β	91.4574 ± 0.0011°
γ	109.916 ± 0.0012°
Cell volume	1249.96 ± 0.03 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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