Information card for entry 7018426

Structure parameters

• Formula: C29 H29 Br2 Cl3 N4 O2 Pd
• Calculated formula: C29 H29 Br2 Cl3 N4 O2 Pd
• SMILES: C(Cl)(Cl)Cl.Cc1ccc2c3c4c(ccc(C)[n]4[Pd]4([n]13)([n]1c(C)ccc3c1c1c(ccc(C)[n]41)cc3)Br)cc2.[Br-].O.O
• Title of publication: Unexpected isomerism in "[Pd(2,9-dimethylphenanthroline)X(2)]" (X = Cl, Br, I) complexes: a neutral and an ionic form exist.
• Authors of publication: Rimoldi, Martino; Ragaini, Fabio; Gallo, Emma; Ferretti, Francesco; Macchi, Piero; Casati, Nicola
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 3648 - 3658
• a: 17.348 ± 0.005 Å
• b: 7.517 ± 0.005 Å
• c: 24.825 ± 0.005 Å
• α: 90°
• β: 99.147 ± 0.005°
• γ: 90°
• Cell volume: 3196 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1183
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No