Information card for entry 1503237

Structure parameters

• Formula: C44 H42 N4
• Calculated formula: C44 H42 N4
• SMILES: n1c2=CC=c3[nH]c4c5nc(C=Cc6[nH]c7c1c(c2C(C)C)c1ccccc1c7c6C(C)C)c(c5c1ccccc1c4c3C(C)C)C(C)C
• Title of publication: Dinaphthoporphycenes.
• Authors of publication: Roznyatovskiy, Vladimir; Lynch, Vincent; Sessler, Jonathan L.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 4424 - 4427
• a: 15.456 ± 0.004 Å
• b: 6.4033 ± 0.0015 Å
• c: 16.86 ± 0.004 Å
• α: 90°
• β: 105.23 ± 0.006°
• γ: 90°
• Cell volume: 1610 ± 0.7 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 3
• 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: 0.0902
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No