Information card for entry 7102665

Structure parameters

• Formula: C46 H58 N6 O6 S2 Zn2
• Calculated formula: C46 H58 N6 O6 S2 Zn2
• SMILES: c12n(c(c(c1C)CC)C)[Zn]1([n]3c(C)c(c(c3=C2c2cccc[n]2[Zn]2([n]3c(=C(c4cccc[n]14)c1n2c(c(c1C)CC)C)c(c(c3C)CC)C)OS(=O)(=O)C)C)CC)OS(=O)(=O)C
• Title of publication: Synthesis and structural characterisation of novel bimetallic dipyrromethene complexes: rotational locking of the 5-aryl group.
• Authors of publication: Sutton, Jonathan M; Rogerson, Eleanor; Wilson, Christopher J; Sparke, Amanda E; Archibald, Stephen J; Boyle, Ross W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 11
• Pages of publication: 1328 - 1329
• a: 12.9761 ± 0.0019 Å
• b: 8.9847 ± 0.0008 Å
• c: 19.804 ± 0.003 Å
• α: 90°
• β: 98.061 ± 0.011°
• γ: 90°
• Cell volume: 2286.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No