Information card for entry 7110716

Structure parameters

• Formula: C69 H63 Cl3 N4 O Zn
• Calculated formula: C69 H62 Cl3 N4 O Zn0.5
• Title of publication: Synthesis, properties and crystal structures of rigid porphyrins fused with bicyclo[2.2.2]octene units
• Authors of publication: Ito, Satoshi; Murashima, Takashi; Ono, Noboru; Uno, Hidemitsu
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 22
• Pages of publication: 2275
• a: 9.599 ± 0.002 Å
• b: 26.053 ± 0.007 Å
• c: 11.809 ± 0.002 Å
• α: 90°
• β: 104.21 ± 0.01°
• γ: 90°
• Cell volume: 2862.9 ± 1.1 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections: 1.947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.95
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No