Information card for entry 7028975

Structure parameters

• Chemical name: MCAAC
• Formula: C27 H33 Cl2 F6 Ir N7 O P Ru
• Calculated formula: C27 H33 Cl2 F6 Ir N7 O P Ru
• SMILES: [Ir]1234(Cl)(C5C6(n7[n]([Ru]89%10%11([n]%12n6ccc%12)([NH]=5)[cH]5[cH]8[cH]9[cH]%10[cH]%115)ccc7)n5[n]1ccc5)(Cl)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: A metallacyclic alkyl-amido carbene complex (MCAAC).
• Authors of publication: Trapp, Ina; González-Gallardo, Sandra; Hohnstein, Silvia; Garnier, Delphine; Oña-Burgos, Pascual; Breher, Frank
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4313 - 4319
• a: 13.478 ± 0.003 Å
• b: 12.446 ± 0.003 Å
• c: 20.633 ± 0.004 Å
• α: 90°
• β: 108.49 ± 0.03°
• γ: 90°
• Cell volume: 3282.5 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No