Information card for entry 7030174

Structure parameters

• Formula: C25 H19 Cl N6 O9 Os
• Calculated formula: C25 H19 Cl N6 O9 Os
• SMILES: [Os]123([n]4ccccc4c4[n]2cccc4)([n]2c(c([nH]c2)C(=O)O)C(=O)O1)[n]1c(c2cccc[n]32)cccc1.Cl(=O)(=O)(=O)[O-].O
• Title of publication: A combined experimental and DFT/TDDFT investigation of structural, electronic, and pH-induced tuning of photophysical and redox properties of osmium(II) mixed-chelates derived from imidazole-4,5-dicarboxylic acid and 2,2'-bipyridine.
• Authors of publication: Das, Shyamal; Saha, Debasish; Mardanya, Sourav; Baitalik, Sujoy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 39
• Pages of publication: 12296 - 12310
• a: 15.5762 ± 0.0005 Å
• b: 12.8823 ± 0.0004 Å
• c: 15.1334 ± 0.0004 Å
• α: 90°
• β: 114.679 ± 0.001°
• γ: 90°
• Cell volume: 2759.27 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No