Information card for entry 1564518

Structure parameters

• Common name: ROY
• Chemical name: 5-methyl-2[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
• Formula: C12 H9 N3 O2 S
• Calculated formula: C12 H9 N3 O2 S
• SMILES: s1c(c(cc1C)C#N)Nc1ccccc1N(=O)=O
• Title of publication: Direct evidence for distinct colour origins in ROY polymorphs
• Authors of publication: Warren, Lisette R.; McGowan, Evana; Renton, Margaret; Morrison, Carole; Funnell, Nicholas P.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 3.5652 ± 0.000017 Å
• b: 17.4366 ± 0.00005 Å
• c: 15.9773 ± 0.00005 Å
• α: 90°
• β: 88.803 ± 0.006°
• γ: 90°
• Cell volume: 993.012 ± 0.007 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 3000000 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0701
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No