Information card for entry 4513192

Structure parameters

• Common name: Compound1
• Formula: C34 H24 Cl N6
• Calculated formula: C34 H24 Cl N6
• SMILES: C(=N\[NH+]=C(N/N=C/c1cccc2ccccc12)NN=Cc1cccc2ccccc12)/c1cccc2ccccc12.[Cl-]
• Title of publication: Selective Detection of 2,4,6-Trinitrophenol (TNP) by a π-Stacked Organic Crystalline Solid in Water
• Authors of publication: Mukherjee, Soumya; Desai, Aamod V.; Inamdar, Arif I.; Manna, Biplab; Ghosh, Sujit K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3493
• a: 16.582 ± 0.002 Å
• b: 18.022 ± 0.003 Å
• c: 22.278 ± 0.003 Å
• α: 90°
• β: 104.49 ± 0.004°
• γ: 90°
• Cell volume: 6445.8 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2188
• Residual factor for significantly intense reflections: 0.1144
• Weighted residual factors for significantly intense reflections: 0.3147
• Weighted residual factors for all reflections included in the refinement: 0.3621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No