Information card for entry 7156219

Structure parameters

• Formula: C56 H60 Cl2 N6 Ni O S2
• Calculated formula: C56 H58 Cl2 N6 Ni O S2
• Title of publication: Push-pull quinoidal porphyrins.
• Authors of publication: Smith, Martin J.; Blake, Iain M.; Clegg, William; Anderson, Harry L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 3648 - 3654
• a: 39.247 ± 0.004 Å
• b: 12.6465 ± 0.0011 Å
• c: 21.5421 ± 0.0019 Å
• α: 90°
• β: 93.847 ± 0.002°
• γ: 90°
• Cell volume: 10668.1 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.6893 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No