Information card for entry 7024188

Structure parameters

• Formula: C34 H26 N4 O4 Pd
• Calculated formula: C34 H26 N4 O4 Pd
• SMILES: [Pd]12([n]3cccc3=C(c3n1ccc3)c1ccc(cc1)C(=O)OC)[n]1cccc1=C(c1n2ccc1)c1ccc(cc1)C(=O)OC
• Title of publication: Chromophoric dipyrrin complexes capable of binding to TiO2: synthesis, structure and spectroscopy.
• Authors of publication: Hall, Jeremy D.; McLean, Tracey M.; Smalley, Serena J.; Waterland, Mark R.; Telfer, Shane G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 437 - 445
• a: 22.40416 ± 0.00082 Å
• b: 12.56646 ± 0.00051 Å
• c: 10.03459 ± 0.00046 Å
• α: 90°
• β: 90.4148 ± 0.0025°
• γ: 90°
• Cell volume: 2825.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No