Information card for entry 4075135

Structure parameters

• Common name: 1125 [Ni(PNP-tBu)(Br)]Br.(MeOH)0.5
• Formula: C43 H86 Br4 N6 Ni2 O P4
• Calculated formula: C43 H86 Br4 N6 Ni2 O P4
• 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: 7.8079 ± 0.0004 Å
• b: 7.9355 ± 0.0004 Å
• c: 22.658 ± 0.0011 Å
• α: 80.501 ± 0.001°
• β: 88.178 ± 0.001°
• γ: 80.752 ± 0.001°
• Cell volume: 1366.61 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No