Information card for entry 7229328

Structure parameters

• Formula: C24 H15 N3
• Calculated formula: C24 H15 N3
• SMILES: N(=C\c1c2c3c4c(ccc3cc1)cccc4cc2)/Nc1ccc(cc1)C#N
• Title of publication: How explosive TNP interacts with small tritopic receptor: a combined crystallographic and thermodynamic approach
• Authors of publication: Ghosh, Pritam; Paul, Suparnal; Banerjee, Priyabrata
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.1405 ± 0.0003 Å
• b: 15.6868 ± 0.0006 Å
• c: 16.3204 ± 0.0006 Å
• α: 74.238 ± 0.002°
• β: 86.018 ± 0.002°
• γ: 83.354 ± 0.002°
• Cell volume: 1746.13 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No