Information card for entry 4516591

Structure parameters

• Formula: C11 H7 N O S
• Calculated formula: C11 H7 N O S
• SMILES: S=C1Oc2cc3c(cc2N1)cccc3
• Title of publication: Self-Assembled Monolayers of Pseudo-C_2v-Symmetric, Low-Band-Gap Areneoxazolethiolates on Gold Surfaces.
• Authors of publication: Partes, Christoph; Yildirim, Can; Schuster, Swen; Kind, Martin; Bats, Jan W.; Zharnikov, Michael; Terfort, Andreas
• Journal of publication: Langmuir : the ACS journal of surfaces and colloids
• Year of publication: 2016
• Journal volume: 32
• Journal issue: 44
• Pages of publication: 11474 - 11484
• a: 18.4892 ± 0.0018 Å
• b: 13.141 ± 0.0013 Å
• c: 7.5192 ± 0.0007 Å
• α: 90°
• β: 93.942 ± 0.001°
• γ: 90°
• Cell volume: 1822.6 ± 0.3 ų
• Cell temperature: 191 ± 2 K
• Ambient diffraction temperature: 191 ± 2 K
• Number of distinct elements: 5
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No