Information card for entry 4323199

Structure parameters

• Common name: ArpyNi
• Formula: C71 H77 N13 Ni O16
• Calculated formula: C71 H55 N13 Ni O16
• SMILES: [Ni]123n4c5=C6c7[n]3c(=C3c8n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1NC(=O)[C@@H](NC(=O)c1cncc(c1)C(=O)N[C@@H](C)C(=O)Nc1ccccc31)C)cc2)c1c(NC(=O)[C@@H](NC(=O)c2ccc(C(=O)N[C@H](C(=O)Nc3c6cccc3)C)cc2)C)cccc1)cc8)cc7.O.O.O.O.O.O.O.O
• Title of publication: Characterization and Crystal Structure of a Chiral Ruffled Basket-Handle Porphyrin
• Authors of publication: Philippe Richard; Eric Rose; Bernard Boitrel
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 6532 - 6534
• a: 12.933 ± 0.002 Å
• b: 17.598 ± 0.003 Å
• c: 16.996 ± 0.003 Å
• α: 90°
• β: 107.69 ± 0.01°
• γ: 90°
• Cell volume: 3685.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections: 0.1708
• Weighted residual factors for significantly intense reflections: 0.1567
• Goodness-of-fit parameter for all reflections: 1.112
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No