Information card for entry 1507728

Structure parameters

• Formula: C87 H90 N6 Ni O
• Calculated formula: C87 H90 N6 Ni O
• SMILES: c12=C(c3c(cc4=C(c5ccc6C(=c7ccc8C(=c(cc1c1ncccc1)n2[Ni]([n]78)(n56)[n]34)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccn1)C#Cc1ccc(cc1)OC.c1ccccc1
• Title of publication: Direct meso-Alkynylation of Porphyrins Doubly Assisted by Pyridyl Coordination.
• Authors of publication: Anabuki, Shoma; Tokuji, Sumito; Aratani, Naoki; Osuka, Atsuhiro
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2778 - 2781
• a: 13.467 ± 0.005 Å
• b: 16.348 ± 0.005 Å
• c: 18.59 ± 0.005 Å
• α: 103.845 ± 0.005°
• β: 105.316 ± 0.005°
• γ: 106.968 ± 0.005°
• Cell volume: 3547 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.058
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No