Information card for entry 1515319

Structure parameters

• Formula: C52 H58 N4 O3 Zn
• Calculated formula: C52 H58 N4 O3 Zn
• SMILES: CC(=O)c1cc2[n]3c1=Cc1ccc4C(=c5[n]6[Zn]3(n14)([OH2])n1c(=C2c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc(c1=Cc6cc5)C(=O)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Water coordinated zinc dioxo-chlorin and porphyrin self-assemblies as chlorosomal mimics: variability of supramolecular interactions.
• Authors of publication: Jesorka, Aldo; Holzwarth, Alfred R.; Eichhöfer, Andreas; Reddy, Chilla Malla; Kinoshita, Yusuke; Tamiaki, Hitoshi; Katterle, Martin; Naubron, Jean-Valère; Balaban, Teodor Silviu
• 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: 1069 - 1080
• a: 8.4036 ± 0.0017 Å
• b: 15.247 ± 0.003 Å
• c: 19.754 ± 0.004 Å
• α: 81.67 ± 0.03°
• β: 85.68 ± 0.03°
• γ: 77.22 ± 0.03°
• Cell volume: 2439.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1596
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2238
• Weighted residual factors for all reflections included in the refinement: 0.2523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No