Information card for entry 7101959

Structure parameters

• Formula: C39 H55 Cl5 N4 O4
• Calculated formula: C38 H53 Cl3 N4 O4
• Title of publication: b-Bilene to a,c-biladiene transformation during syntheses of isoporphyrins and porphyrins.
• Authors of publication: Mwakwari, Celinah; Fronczek, Frank R; Smith, Kevin M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 22
• Pages of publication: 2258 - 2260
• a: 18.373 ± 0.003 Å
• b: 14.349 ± 0.003 Å
• c: 19.252 ± 0.004 Å
• α: 90°
• β: 116.763 ± 0.011°
• γ: 90°
• Cell volume: 4531.8 ± 1.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• 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: 0.093
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No