Information card for entry 7018425

Structure parameters

• Formula: C16 H18 Br2 N2 O Pd S
• Calculated formula: C16 H18 Br2 N2 O Pd S
• SMILES: [Pd]1(Br)(Br)([n]2c(ccc3c2c2[n]1c(ccc2cc3)C)C)[S](=O)(C)C
• 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: 20.1737 ± 0.0007 Å
• b: 7.8067 ± 0.0003 Å
• c: 23.4069 ± 0.0008 Å
• α: 90°
• β: 93.16 ± 0.002°
• γ: 90°
• Cell volume: 3680.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No