Information card for entry 7104267

Structure parameters

• Formula: C49.5 H49.5 Cl1.5 N5
• Calculated formula: C49.5 H49.5 Cl1.5 N5
• SMILES: [nH]1c2ccc1C(=Nc1nc(cc1)=C(c1[nH]c(cc1)C(=c1nc2cc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: 6-azahemiporphycene: a further example of corrole metamorphosis.
• Authors of publication: Mandoj, Federica; Stefanelli, Manuela; Nardis, Sara; Mastroianni, Marco; Fronczek, Frank R; Smith, Kevin M; Paolesse, Roberto
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 1580 - 1582
• a: 17.7719 ± 0.0008 Å
• b: 16.7114 ± 0.0009 Å
• c: 29.2505 ± 0.0016 Å
• α: 90°
• β: 100.415 ± 0.004°
• γ: 90°
• Cell volume: 8544.1 ± 0.8 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.236
• Residual factor for significantly intense reflections: 0.12
• Weighted residual factors for significantly intense reflections: 0.305
• Weighted residual factors for all reflections included in the refinement: 0.36
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7104249
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No