Information card for entry 2007100

Structure parameters

• Formula: C36 H25 Cl N6
• Calculated formula: C36 H25 Cl N6
• SMILES: [Cl-].n1cccc2ccc3cccnc3c12.n1cccc2ccc3cccnc3c12.n1cccc2ccc3ccc[nH]c3c12
• Title of publication: 1,10-Phenanthrolin-1-ium Chloride Bis(1,10-phenanthroline) Solvate at 143K
• Authors of publication: Hensen, Karl; Gebhardt, Frank; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 359 - 361
• a: 12.9274 ± 0.0001 Å
• b: 10.7353 ± 0.0001 Å
• c: 20.1194 ± 0.0002 Å
• α: 90°
• β: 92.849 ± 0.001°
• γ: 90°
• Cell volume: 2788.71 ± 0.04 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 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: 0.0963
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections: 0.1212
• Weighted residual factors for significantly intense reflections: 0.1053
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No