Information card for entry 4346048

Structure parameters

• Common name: [Ir(dmbpydc)(COD)]BF4
• Formula: C22 H24 B F4 Ir N2 O4
• Calculated formula: C22 H24 B F4 Ir N2 O4
• SMILES: [Ir]1234([n]5cc(ccc5c5[n]1cc(C(=O)OC)cc5)C(=O)OC)[CH]1CC[CH]4=[CH]2CC[CH]3=1.[B](F)(F)(F)[F-]
• Title of publication: Single-crystal-to-single-crystal metalation of a metal-organic framework: a route toward structurally well-defined catalysts.
• Authors of publication: Gonzalez, Miguel I.; Bloch, Eric D.; Mason, Jarad A.; Teat, Simon J.; Long, Jeffrey R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2995 - 3005
• a: 25.624 ± 0.003 Å
• b: 11.6022 ± 0.0011 Å
• c: 14.533 ± 0.0014 Å
• α: 90°
• β: 97.611 ± 0.001°
• γ: 90°
• Cell volume: 4282.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No