Crystallography Open Database

Information card for entry 7251101

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Coordinates	7251101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H18 N4 S2
Calculated formula	C31 H18 N4 S2
Title of publication	Reprecipitation-driven access to solvates and solvent-free crystals: achieving two-solvent-mediated vapochromic luminescence
Authors of publication	Ogawa, Kota; Sumida, Ayaka; Kubota, Rikuto; Tachikawa, Takashi; Ito, Suguru
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	46
Pages of publication	7484 - 7490
a	11.7158 ± 0.0001 Å
b	5.8667 ± 0.0001 Å
c	17.82 ± 0.0002 Å
α	90°
β	106.345 ± 0.001°
γ	90°
Cell volume	1175.32 ± 0.03 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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