Information card for entry 1507727

Structure parameters

• Formula: C83.82 H87.76 Cl0.63 N7.5 Ni O0.18
• Calculated formula: C83.814 H87.756 Cl0.628 N7.5 Ni O0.186
• 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: 14.6275 ± 0.0003 Å
• b: 20.5197 ± 0.0004 Å
• c: 24.8238 ± 0.0004 Å
• α: 98.9918 ± 0.0007°
• β: 104.137 ± 0.0007°
• γ: 94.1415 ± 0.0007°
• Cell volume: 7088.9 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No