Information card for entry 1515320

Structure parameters

• Formula: C35 H38 N4 Ni O5
• Calculated formula: C35 H38 N4 Ni O5
• SMILES: [Ni]123[n]4c(=Cc5n1c(c(c5CC)C)C(=O)C)c(c(c4C=c1n2c2=C(C4=[N]3C(=O)[C@H]([C@@H]4CCC(=O)OC)C)CC(=O)c2c1C)CC)C
• Title of publication: Photooxidative cleavage of zinc 20-substituted chlorophyll derivatives: conformationally P-helix-favored formation of regioselectively 19-20 opened linear tetrapyrroles.
• Authors of publication: Tamiaki, Hitoshi; Okamoto, Yukihiro; Mikata, Yuji; Shoji, Sunao
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2012
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 898 - 907
• a: 10.232 ± 0.006 Å
• b: 12.112 ± 0.007 Å
• c: 12.792 ± 0.008 Å
• α: 76.697 ± 0.014°
• β: 79.053 ± 0.019°
• γ: 81.737 ± 0.019°
• Cell volume: 1506.4 ± 1.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No