Information card for entry 7232046

Structure parameters

• Common name: ROY-OP
• 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: 7.713 ± 0.002 Å
• b: 13.271 ± 0.003 Å
• c: 11.611 ± 0.004 Å
• α: 90°
• β: 104.004 ± 0.019°
• γ: 90°
• Cell volume: 1153.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.0701
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.549
• Diffraction radiation probe: neutron
• Diffraction radiation type: whitebeam
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No