Information card for entry 7101360

Structure parameters

• Formula: C17 H14 Cl N
• Calculated formula: C17 H14 Cl N
• SMILES: [Cl-].c12c3c4c(cc2)cccc4ccc3ccc1C[NH3+]
• Title of publication: Face-Selective Decoration of an Organic Single Crystal toward Photochemical Devices
• Authors of publication: Kazuki Sada; Yuzo Fujiki; S.Shinkai; Nami Tokunaga
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 34
• a: 4.8026 ± 0.0015 Å
• b: 7.891 ± 0.003 Å
• c: 35.162 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1332.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No