Information card for entry 7705590

Structure parameters

• Formula: C18 H14 Cl N3
• Calculated formula: C18 H15 Cl N3
• Title of publication: Site-selective halogenation on <i>meso</i>-mesityl substituents of 10,20-dimesityl-5,15-diazaporphyrins with an AuX₃/AgOTf combination.
• Authors of publication: Longevial, Jean-François; Miyagawa, Kazuya; Shinokubo, Hiroshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 42
• Pages of publication: 14786 - 14789
• a: 7.8431 ± 0.0006 Å
• b: 23.827 ± 0.002 Å
• c: 8.7706 ± 0.0007 Å
• α: 90°
• β: 114.206 ± 0.009°
• γ: 90°
• Cell volume: 1494.9 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.1135
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No