Crystallography Open Database

Information card for entry 2300317

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Coordinates	2300317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 O S
Calculated formula	C13 H10 O S
SMILES	S(c1ccccc1)c1c(cccc1)C=O
Title of publication	Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?
Authors of publication	Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	Journal of Applied Crystallography
Year of publication	2011
Journal volume	44
Journal issue	1
Pages of publication	213 - 215
a	8.007 ± 0.002 Å
b	16.958 ± 0.005 Å
c	8.031 ± 0.002 Å
α	90°
β	95.097 ± 0.01°
γ	90°
Cell volume	1086.2 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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