Information card for entry 4075134

Structure parameters

• Common name: 859 [Ni(PNP-Ph)(Br)].Br.solv
• Formula: C29 H25 Br2 N3 Ni P2
• Calculated formula: C29 H25 Br2 N3 Ni P2
• SMILES: [Ni]12(Br)[P](Nc3[n]2c(N[P]1(c1ccccc1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1.[Br-]
• Title of publication: Achiral and Chiral Transition Metal Complexes with Modularly Designed Tridentate PNP Pincer-Type Ligands Based on N-Heterocyclic Diamines
• Authors of publication: Benito-Garagorri, David; Becker, Eva; Wiedermann, Julia; Lackner, Wolfgang; Pollak, Martin; Mereiter, Kurt; Kisala, Joanna; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 1900
• a: 12.5635 ± 0.0006 Å
• b: 14.9548 ± 0.0007 Å
• c: 18.4417 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3464.9 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No