Crystallography Open Database

Information card for entry 2300306

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Coordinates	2300306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 O2 S
Calculated formula	C14 H14 O2 S
SMILES	O=S(=O)(Cc1ccccc1)Cc1ccccc1
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	24.012 ± 0.003 Å
b	4.7429 ± 0.0005 Å
c	10.8321 ± 0.0013 Å
α	90°
β	90.197 ± 0.004°
γ	90°
Cell volume	1233.6 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.204
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Suboptimal structure of	2300305
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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