Information card for entry 4022340

Structure parameters

• Formula: C60 H93 N3 Ni O2 Si3
• Calculated formula: C60 H93 N3 Ni O2 Si3
• SMILES: [Ni]123n4c(C(=C5[N]3=C(C(=C3N2C(=O)C(=C3CC)CC)C#C[Si](C(C)C)(C(C)C)C(C)C)C(=C5CC)CC)C#C[Si](C(C)C)(C(C)C)C(C)C)c(c(c4C(=[O]1)C#C[Si](C(C)C)(C(C)C)C(C)C)CC)CC
• Title of publication: Contracted and Expanded meso-Alkynyl Porphyrinoids: from Triphyrin to Hexaphyrin
• Authors of publication: Alexander Krivokapic; Andrew R. Cowley; Harry L. Anderson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 1089 - 1096
• a: 18.0619 ± 0.0002 Å
• b: 22.7317 ± 0.0003 Å
• c: 29.3777 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12061.8 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No