Information card for entry 7052812

Structure parameters

• Formula: C55 H56 B Cl2 F24 N O2 P2 Pd
• Calculated formula: C55 H56 B Cl2 F24 N O2 P2 Pd
• SMILES: C(C)(C)(C)[P]1(C(C)(C)C)Oc2cccc3[n]2[Pd]1(C)[P](C(C)(C)C)(C(C)(C)C)O3.c1(cc(C(F)(F)F)cc(C(F)(F)F)c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C(Cl)Cl
• Title of publication: The quest for stable σ-methane complexes: computational and experimental studies
• Authors of publication: Walter, Marc D.; White, Peter S.; Schauer, Cynthia K.; Brookhart, Maurice
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2884
• a: 13.7687 ± 0.0005 Å
• b: 23.5697 ± 0.0009 Å
• c: 19.7027 ± 0.0007 Å
• α: 90°
• β: 98.591 ± 0.002°
• γ: 90°
• Cell volume: 6322.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No