Information card for entry 7114099

Structure parameters

• Formula: C57 H47 N7
• Calculated formula: C57 H47 N7
• SMILES: [nH]1c2c(c(c1c1nc(c(c1C)C)=c1[nH]c(c(c1C)C)=Cc1nc(cc1)=C(c1[nH]c(cc1)C(=c1[nH]c(cc1)=C(c1nc(cc1)=C2)c1ccccc1)c1ccccc1)c1ccccc1)C)C
• Title of publication: [30]Heptaphyrin(1.1.1.1.1.0.0): an aromatic expanded porphyrin with a ‘figure eight’ like structure
• Authors of publication: Bucher, Christophe; Seidel, Daniel; Lynch, Vincent; Sessler, Jonathan L.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 4
• Pages of publication: 328
• a: 11.1246 ± 0.0002 Å
• b: 13.1607 ± 0.0002 Å
• c: 15.7093 ± 0.0003 Å
• α: 96.337 ± 0.001°
• β: 105.57 ± 0.001°
• γ: 95.214 ± 0.001°
• Cell volume: 2184.51 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1387
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No