Information card for entry 4107167

Structure parameters

• Formula: C32 H44 Cl N
• Calculated formula: C32 H44 Cl N
• SMILES: C(CCCC[NH+](CCCc1c2ccc3c4c2c(cc1)ccc4ccc3)C)CCCCCCC.[Cl-]
• Title of publication: 'Remote' Adiabatic Photoinduced Deprotonation and Aggregate Formation of Amphiphilic N-Alkyl-N-methyl-3-(pyren-1-yl)propan-1-ammonium Chloride Salts
• Authors of publication: Shibu Abraham; Richard G. Weiss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 19250 - 19256
• a: 44.004 ± 0.002 Å
• b: 12.4437 ± 0.0007 Å
• c: 10.1127 ± 0.0005 Å
• α: 90°
• β: 90.85 ± 0.001°
• γ: 90°
• Cell volume: 5536.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No