Information card for entry 7229329

Structure parameters

• Formula: C32 H21 N7 O7
• Calculated formula: C32 H21 N7 O7
• SMILES: Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.N(=C\c1c2c3c4c(cc2)cccc4ccc3cc1)/Nc1ccc(cc1)C#N.N#CC
• 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: 7.0879 ± 0.0006 Å
• b: 8.6017 ± 0.0007 Å
• c: 23.632 ± 0.002 Å
• α: 82.192 ± 0.006°
• β: 85.543 ± 0.006°
• γ: 81.563 ± 0.006°
• Cell volume: 1409.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1703
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No