Information card for entry 7030173

Structure parameters

• Formula: C28 H25 N7 O5 Os
• Calculated formula: C28 H25 N7 O5 Os
• SMILES: [Os]123(OC(=O)c4n3cnc4C(=O)O)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.N(C)(C)C=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: 9.4804 ± 0.0006 Å
• b: 12.1161 ± 0.0008 Å
• c: 12.8235 ± 0.0008 Å
• α: 109.41 ± 0.003°
• β: 100.904 ± 0.003°
• γ: 96.306 ± 0.003°
• Cell volume: 1340.25 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No