Information card for entry 7051258

Structure parameters

• Common name: 3:1 molecular complex of phenazine and 5,10-dihydrophenazine
• Formula: C48 H34 N8
• Calculated formula: C48 H34 N8
• SMILES: c1cc2nc3ccccc3nc2cc1.c1cc2nc3ccccc3nc2cc1.c1cc2Nc3c(cccc3)Nc2cc1.c1cc2nc3ccccc3nc2cc1
• Title of publication: Role of weak hydrogen bonds in the crystal structures of phenazine, 5,10-dihydrophenazine and their 1:1 and 3:1 molecular complexes
• Authors of publication: Thalladi, Venkat R.; Smolka, Tanja; Gehrke, Annette; Boese, Roland; Sustmann, Reiner
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 143
• a: 9.0262 ± 0.0015 Å
• b: 9.6761 ± 0.0015 Å
• c: 11.2416 ± 0.0018 Å
• α: 72.522 ± 0.002°
• β: 80.196 ± 0.003°
• γ: 77.597 ± 0.003°
• Cell volume: 908.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No