Information card for entry 7052624

Structure parameters

• Common name: Hexaphenylmelem
• Chemical name: Hexaphenylmelem
• Formula: C45 H39 N13 O6
• Calculated formula: C45 H39 N13 O6
• SMILES: n1c(nc2nc(nc3nc(nc1n23)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1.O=N(=O)C.O=N(=O)C.O=N(=O)C
• Title of publication: A series of aryl-/alkyl-substituted melems
• Authors of publication: Schwarzer, Anke; Kroke, Edwin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 4
• Pages of publication: 953
• a: 8.3533 ± 0.0012 Å
• b: 15.991 ± 0.002 Å
• c: 17.814 ± 0.003 Å
• α: 111.035 ± 0.007°
• β: 95.13 ± 0.008°
• γ: 95.873 ± 0.006°
• Cell volume: 2188.8 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2634
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No