Information card for entry 7031742

Structure parameters

• Formula: C31 H28 N8 O5 Os
• Calculated formula: C31 H28 N8 O5 Os
• SMILES: [Os]123(OC(=O)c4n1cnc4c1nc4c([nH]1)cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.O.O.O
• Title of publication: Electronic structures and selective fluoride sensing features of Os(bpy)2(HL(2-)) and [{Os(bpy)2}2(μ-HL(2-))](2+) (H3L: 5-(1H-benzo[d]imidazol-2-yl)-1H-imidazole-4-carboxylic acid).
• Authors of publication: Das, Ankita; Agarwala, Hemlata; Kundu, Tanaya; Ghosh, Prabir; Mondal, Sudipta; Mobin, Shaikh M.; Lahiri, Goutam Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 37
• Pages of publication: 13932 - 13947
• a: 9.535 ± 0.005 Å
• b: 25.768 ± 0.005 Å
• c: 12.599 ± 0.005 Å
• α: 90°
• β: 93.582 ± 0.005°
• γ: 90°
• Cell volume: 3090 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0198
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No