Information card for entry 7037303

Structure parameters

• Common name: [(ppy)2Ir(tmBBI)](DNBA)
• Formula: C47 H37 Ir N8 O6
• Calculated formula: C47 H37 Ir N8 O6
• SMILES: c1cccc2c3ccccc3[Ir]34(c5ccccc5c5cccc[n]45)([n]4c(c5[n]3c3c(cc(c(c3)C)C)[nH]5)[nH]c3c4cc(c(c3)C)C)[n]12.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: A supramolecular H-bond driven light switch sensor for small anions.
• Authors of publication: Rommel, S. A.; Sorsche, D.; Rau, S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 74 - 77
• a: 12.1432 ± 0.0001 Å
• b: 30.0046 ± 0.0004 Å
• c: 11.1295 ± 0.0001 Å
• α: 90°
• β: 92.439 ± 0.001°
• γ: 90°
• Cell volume: 4051.38 ± 0.07 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: 0.0299
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No