Information card for entry 7027945

Structure parameters

• Formula: C61 H62.81 Br1.19 Mg N6 O2
• Calculated formula: C61 H62.8134 Br1.1866 Mg N6 O2
• Title of publication: Mono(NCN-pincer palladium)-metalloporphyrin catalysts: evidence for supramolecular bimetallic catalysis
• Authors of publication: Suijkerbuijk, Bart M. J. M.; Schamhart, Daniël J.; Kooijman, Huub; Spek, Anthony L.; van Koten, Gerard; Klein Gebbink, Robertus J. M.
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 27
• Pages of publication: 6198 - 6216
• a: 9.6539 ± 0.0012 Å
• b: 10.7179 ± 0.0012 Å
• c: 28.37 ± 0.004 Å
• α: 92.826 ± 0.012°
• β: 99.512 ± 0.011°
• γ: 90.753 ± 0.017°
• Cell volume: 2890.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2144
• Weighted residual factors for all reflections included in the refinement: 0.2381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No