Information card for entry 7112551

Structure parameters

• Formula: C98 H74 N8 Ni2
• Calculated formula: C98 H74 N8 Ni2
• SMILES: C12=NC(=C3C(=c4ccc5C(=c6ccc7=C(c8ccc(=C1c1ccc(cc1)C)[n]8[Ni]([n]45)([C@]23C)n67)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)C1N=C2C(=c3ccc4C(=c5ccc6=C(c7ccc8=C(C=1[C@]2(C)[Ni]([n]34)([n]78)n56)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Diastereoselective methylation of bis(N-confused porphyrinatonickel(II)): access to configurationally stable chiral bis(porphyrinoid) and non-symmetric dimers.
• Authors of publication: Chmielewski, Piotr J.; Maciołek, Justyna
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 3
• Pages of publication: 428 - 430
• a: 14.485 ± 0.001 Å
• b: 14.485 ± 0.001 Å
• c: 35.711 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7492.7 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No