Information card for entry 7016869

Structure parameters

• Formula: C42 H40 Cl8 N2 O2 P2 Pd
• Calculated formula: C42 H40 Cl8 N2 O2 P2 Pd
• SMILES: [Pd]123Oc4c(P(=[N]2CC[N]3=P(c2c(O1)cccc2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cccc4.ClCCl.ClCCl.ClCCl.ClCCl
• Title of publication: Pd(ii) and Ni(ii) complexes featuring a "phosphasalen" ligand: synthesis and DFT study.
• Authors of publication: Cao, Thi-Phuong-Anh; Labouille, Stéphanie; Auffrant, Audrey; Jean, Yves; Le Goff, Xavier F.; Le Floch, Pascal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10029 - 10037
• a: 23.441 ± 0.001 Å
• b: 10.218 ± 0.001 Å
• c: 19.401 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4646.9 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No