Crystallography Open Database

Information card for entry 7247252

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Coordinates	7247252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 O S
Calculated formula	C13 H10 O S
SMILES	S1(=O)c2ccccc2Cc2ccccc12
Title of publication	Photophysical investigation into room-temperature emission from xanthene derivatives.
Authors of publication	Harrington, Kristen; Hogan, David T.; Sutherland, Todd C.; Stamplecoskie, Kevin
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	36
Pages of publication	24829 - 24837
a	6.061 ± 0.0005 Å
b	7.6912 ± 0.0005 Å
c	21.2829 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	992.13 ± 0.13 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
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	0.033
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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