Information card for entry 7111003

Structure parameters

• Formula: C54 H60 Cl2 N6 O3
• Calculated formula: C50 H52 Cl2 N6 O2
• SMILES: [Cl-].[Cl-].O.[nH]1c2ccc1=C(c1[nH+]c(cc1)=Cc1[nH]c(c(c1C)C)c1[nH]c(c(c1C)C)c1[nH]c(c(c1C)C)C=c1[nH+]c(cc1)C=2c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: [26]Hexaphyrin(1.1.1.1.0.0): an all-aza isomer of rubyrin with an inverted pyrrole subunit
• Authors of publication: Sessler, Jonathan L.; Seidel, Daniel; Bucher, Christophe; Lynch, Vincent
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 1473
• a: 20.6415 ± 0.0005 Å
• b: 13.3094 ± 0.0004 Å
• c: 17.2658 ± 0.0008 Å
• α: 90°
• β: 95.591 ± 0.002°
• γ: 90°
• Cell volume: 4720.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1493
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections: 0.1835
• Weighted residual factors for significantly intense reflections: 0.1683
• Goodness-of-fit parameter for all reflections: 1.191
• Goodness-of-fit parameter for significantly intense reflections: 1.327
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No