Information card for entry 2216690

Structure parameters

• Chemical name: 2-Phenylimidazo[4,5-<i>f</i>][1,10]phenanthroline-1,10-diium dichloride dihydrate
• Formula: C19 H18 Cl2 N4 O2
• Calculated formula: C19 H18 Cl2 N4 O2
• SMILES: c1ccc2c3c(c4ccc[nH+]c4c2n1)[nH+]c(c1ccccc1)[nH]3.[Cl-].[Cl-].O.O
• Title of publication: 2-Phenylimidazo[4,5-<i>f</i>][1,10]phenanthroline-1,10-diium dichloride dihydrate
• Authors of publication: Yu, Ying-Hui; Su, Yu; Shi, Ai-E; Hou, Guang-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4847 - o4847
• a: 9.1296 ± 0.0018 Å
• b: 9.4443 ± 0.0019 Å
• c: 11.57 ± 0.002 Å
• α: 100.77 ± 0.03°
• β: 107.28 ± 0.03°
• γ: 97.99 ± 0.03°
• Cell volume: 915.5 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes