Information card for entry 7024186

Structure parameters

• Formula: C51 H39 N6 O6 Rh
• Calculated formula: C51 H39 N6 O6 Rh
• SMILES: [Rh]123([n]4cccc4=C(c4ccc(C(=O)OC)cc4)c4n1ccc4)([n]1cccc1=C(c1ccc(cc1)C(=O)OC)c1n2ccc1)[n]1cccc1=C(c1ccc(C(=O)OC)cc1)c1n3ccc1
• 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: 14.8323 ± 0.0006 Å
• b: 9.7313 ± 0.0003 Å
• c: 28.7614 ± 0.0009 Å
• α: 90°
• β: 92.025 ± 0.002°
• γ: 90°
• Cell volume: 4148.8 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No