Information card for entry 2230851

Structure parameters

• Common name: Melitraceninium chloride
• Chemical name: 3-(10,10-dimethylanthracen-9-ylidene)-<i>N</i>,<i>N</i>,<i>N</i>- trimethylpropanaminium chloride
• Formula: C21 H26 Cl N
• Calculated formula: C21 H26 Cl N
• SMILES: [Cl-].[NH+](CC/C=C1\c2ccccc2C(c2ccccc12)(C)C)(C)C
• Title of publication: Melitracenium chloride
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Siddegowda, M. S.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1725
• a: 15.0129 ± 0.0018 Å
• b: 8.8092 ± 0.0011 Å
• c: 14.0135 ± 0.0017 Å
• α: 90°
• β: 91.506 ± 0.002°
• γ: 90°
• Cell volume: 1852.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0902
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes