Information card for entry 2205547

Structure parameters

• Chemical name: Adeninium(2+) dichloride
• Formula: C5 H7 Cl2 N5
• Calculated formula: C5 H7 Cl2 N5
• SMILES: [Cl-].[Cl-].[nH]1cnc2[nH+]c[nH+]c2c1N
• Title of publication: Redetermination of adeninium dichloride: the question of centrosymmetry
• Authors of publication: Thomas C. Lewis; Derek A. Tocher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1052 - o1054
• a: 13.4405 ± 0.0011 Å
• b: 6.4774 ± 0.0005 Å
• c: 9.3684 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 815.61 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes