Information card for entry 2203671

Structure parameters

• Chemical name: 9,10-Bis(propylammoniomethyl)anthracene dichloride
• Formula: C22 H30 Cl2 N2
• Calculated formula: C22 H30 Cl2 N2
• SMILES: [Cl-].[Cl-].[NH2+](CCC)Cc1c2ccccc2c(c2ccccc12)C[NH2+]CCC
• Title of publication: 9,10-Bis(propylammoniomethyl)anthracene dichloride
• Authors of publication: Liu, Qing-Xing; Song, Hai-bin; Li, Zheng-ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o777 - o778
• a: 8.34 ± 0.003 Å
• b: 14.467 ± 0.005 Å
• c: 17.675 ± 0.006 Å
• α: 90°
• β: 94.2 ± 0.008°
• γ: 90°
• Cell volume: 2126.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1968
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes