Information card for entry 4116625

Structure parameters

• Formula: C48 H52 Cl2 N8 O2
• Calculated formula: C52 H66 Cl2 N8 O2
• SMILES: [Cl-].[Cl-].[nH]1c2c(c(c1c1[nH]c(c(c1C)C)c1[nH]c(c(c1C)C)c1[nH+]c(c(c1C)C)=Cc1[nH]c(c(c1C)C)c1[nH]c(c(c1C)C)c1[nH]c(c(c1C)C)c1[nH+]c(c(c1C)C)=C2)C)C.OC.OC
• 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: 10.712 ± 0.0003 Å
• b: 13.327 ± 0.0003 Å
• c: 18.162 ± 0.0006 Å
• α: 92.146 ± 0.002°
• β: 103.245 ± 0.0015°
• γ: 104.125 ± 0.002°
• Cell volume: 2435.51 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1571
• Residual factor for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections: 0.2416
• Weighted residual factors for significantly intense reflections: 0.2263
• Goodness-of-fit parameter for all reflections: 1.601
• Goodness-of-fit parameter for significantly intense reflections: 1.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No