Crystallography Open Database

Information card for entry 2300328

Preview

Coordinates	2300328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 I N O2 S
Calculated formula	C13 H10 I N O2 S
SMILES	Ic1ccc(CSc2ccc(N(=O)=O)cc2)cc1
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	7.4946 ± 0.0011 Å
b	7.7421 ± 0.0011 Å
c	11.4816 ± 0.0016 Å
α	95.418 ± 0.003°
β	103.879 ± 0.003°
γ	96.985 ± 0.003°
Cell volume	636.65 ± 0.16 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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