Information card for entry 7117338

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(cc(c1Nc1ccccc1N(=O)=O)C#N)C
• Title of publication: Reversible piezochromism in a molecular wine-rack
• Authors of publication: Elena L. Harty; Alex R. Ha; Mark R. Warren; Amber L. Thompson; David R. Allan; Andrew L. Goodwin; Nicholas P. Funnell
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10608
• a: 8.337 ± 0.003 Å
• b: 15.8027 ± 0.0014 Å
• c: 8.4626 ± 0.0019 Å
• α: 90°
• β: 91.44 ± 0.03°
• γ: 90°
• Cell volume: 1114.6 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 0.54 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections: 0.1813
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9407
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No