Information card for entry 4116624

Structure parameters

• Formula: C46 H55 Cl4 N7 O4 S
• Calculated formula: C44 H51 N7 O4 S
• SMILES: S(=O)(=O)([O-])[O-].[nH]1c2C=c3[nH+]c(c4[nH]c(c5[nH]c([CH]c6[nH]c(c7[nH]c(c8[nH]c(c1c(c2C)C)c(c8C)C)c(c7C)C)c(c6C)C)c(c5C)C)c(c4C)C)c(c3C)C
• Title of publication: Synthesis of [28]Heptaphyrin(1.0.0.1.0.0.0) and [32]Octaphyrin(1.0.0.0.1.0.0.0) via a Directed Oxidative Ring Closure: The First Expanded Porphyrins Containing a Quaterpyrrole Subunit
• Authors of publication: Jonathan L. Sessler; Daniel Seidel; Vincent Lynch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 11257 - 11258
• a: 11.516 ± 0.002 Å
• b: 11.715 ± 0.004 Å
• c: 17.833 ± 0.005 Å
• α: 75.18 ± 0.03°
• β: 79.67 ± 0.02°
• γ: 87.3 ± 0.02°
• Cell volume: 2288.1 ± 1.1 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1555
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections: 0.2101
• Weighted residual factors for significantly intense reflections: 0.196
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.555
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No