Information card for entry 7701010

Structure parameters

• Formula: C58 H40 Br5 N5 O4
• Calculated formula: C58 H40 Br5 N5 O4
• Title of publication: Unsymmetrical nonplanar 'push-pull' β-octasubstituted porphyrins: facile synthesis, structural, photophysical and electrochemical redox properties.
• Authors of publication: Rathi, Pinki; Butcher, Ray; Sankar, Muniappan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 40
• Pages of publication: 15002 - 15011
• a: 13.7272 ± 0.0004 Å
• b: 27.1133 ± 0.001 Å
• c: 14.7309 ± 0.0005 Å
• α: 90°
• β: 101.409 ± 0.002°
• γ: 90°
• Cell volume: 5374.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1082
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No