Information card for entry 4075453

Structure parameters

• Common name: [PtBr(PCP-Ph)].[Et3NH]Br.CH2Cl2
• Formula: C37 H43 Br2 Cl2 N3 P2 Pt
• Calculated formula: C37 H43 Br2 Cl2 N3 P2 Pt
• SMILES: [Pt]12(Br)[P](Nc3c2c(N[P]1(c1ccccc1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1.[Br-].[NH+](CC)(CC)CC.C(Cl)Cl
• Title of publication: A Modular Approach to Achiral and Chiral Nickel(II), Palladium(II), and Platinum(II) PCP Pincer Complexes Based on Diaminobenzenes
• Authors of publication: Benito-Garagorri, David; Bocokić, Vladica; Mereiter, Kurt; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 3817
• a: 8.7928 ± 0.0005 Å
• b: 18.5713 ± 0.0011 Å
• c: 24.1001 ± 0.0014 Å
• α: 90°
• β: 97.161 ± 0.001°
• γ: 90°
• Cell volume: 3904.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No