Information card for entry 7232031

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
• Title of publication: Structural behaviour of OP-ROY at extreme conditions
• Authors of publication: Funnell, Nicholas P.; Bull, Craig L.; Ridley, Christopher J.; Capelli, Silvia
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 4473
• a: 7.7929 ± 0.0005 Å
• b: 13.2989 ± 0.0018 Å
• c: 11.5902 ± 0.0013 Å
• α: 90°
• β: 104.082 ± 0.008°
• γ: 90°
• Cell volume: 1165.1 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Cell measurement pressure: 0.237 ± 0.005 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 R(I) for significantly intense reflections: 1.299
• Goodness-of-fit parameter for all reflections: 0.875
• Method of determination: powder diffraction
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No