Information card for entry 7013654

Structure parameters

• Chemical name: 4,5-bis{di(2-tert-butyl)-phosphonito)}-9,9-dimethylxanthene-chloropallad ium(II)
• Formula: C55 H63 Cl O5 P2 Pd
• Calculated formula: C55 H63 Cl O5 P2 Pd
• SMILES: [Pd]12(Cl)[P](Oc3c(cccc3)C(C)(C)C)(Oc3c(cccc3)C(C)(C)C)c3c4Oc5c([P]1(Oc1c(cccc21)C(C)(C)C)Oc1c(cccc1)C(C)(C)C)cccc5C(c4ccc3)(C)C
• Title of publication: Coordination chemistry and X-ray studies with novel sterically constrained diphosphonite ligands
• Authors of publication: van der Vlugt, Jarl Ivar; Sablong, Rafael; Mills, Allison M.; Kooijman, Huub; Spek, Anthony L.; Meetsma, Auke; Vogt, Dieter
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 4690
• a: 9.4543 ± 0.0001 Å
• b: 26.6986 ± 0.0003 Å
• c: 21.5052 ± 0.0002 Å
• α: 90°
• β: 108.52 ± 0.0006°
• γ: 90°
• Cell volume: 5147.15 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No