Information card for entry 4087758

Structure parameters

• Common name: NiBr2dppe
• Formula: C28 H28 Br2 Cl4 Ni P2
• Calculated formula: C28 H28 Br2 Cl4 Ni P2
• SMILES: C1C[P](c2ccccc2)(c2ccccc2)[Ni]([P]1(c1ccccc1)c1ccccc1)(Br)Br.C(Cl)Cl.C(Cl)Cl
• Title of publication: Halogen Photoelimination from Monomeric Nickel(III) Complexes Enabled by the Secondary Coordination Sphere
• Authors of publication: Hwang, Seung Jun; Anderson, Bryce L.; Powers, David C.; Maher, Andrew G.; Hadt, Ryan G.; Nocera, Daniel G.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4766
• a: 13.0802 ± 0.0011 Å
• b: 8.5935 ± 0.0007 Å
• c: 13.7616 ± 0.0012 Å
• α: 90°
• β: 97.517 ± 0.0014°
• γ: 90°
• Cell volume: 1533.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No