Information card for entry 1549372

Structure parameters

• Common name: ROY R05
• Chemical name: 2-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
• Formula: C12 H9 N3 O2 S
• Calculated formula: C12 H9 N3 O2 S
• SMILES: C(#N)c1cc(C)sc1Nc1c(cccc1)N(=O)=O
• Title of publication: ROY revisited, again: the eighth solved structure.
• Authors of publication: Tan, Melissa; Shtukenberg, Alexander G.; Zhu, Shengcai; Xu, Wenqian; Dooryhee, Eric; Nichols, Shane M.; Ward, Michael D.; Kahr, Bart; Zhu, Qiang
• Journal of publication: Faraday discussions
• Year of publication: 2018
• Journal volume: 211
• Journal issue: 0
• Pages of publication: 477 - 491
• a: 10.77117 ± 0.0005 Å
• b: 11.01902 ± 0.00013 Å
• c: 11.43023 ± 0.00026 Å
• α: 90°
• β: 117.742 ± 0.00023°
• γ: 90°
• Cell volume: 1200.68 ± 0.06 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor R(I) for significantly intense reflections: 1.783
• Goodness-of-fit parameter for all reflections: 0.208
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.18342 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No