Information card for entry 7052266

Structure parameters

• Formula: C33 H38 Br2 Cl2 N2 Ni
• Calculated formula: C33 H38 Br2 Cl2 N2 Ni
• SMILES: C12C(c3cccc4cccc1c34)=[N](C1C3CC4CC1CC(C3)C4)[Ni]([N]=2C1C2CC3CC1CC(C2)C3)(Br)Br.C(Cl)Cl
• Title of publication: Stability-inducing strain: application to the synthesis of alkyl-BIAN ligands (alkyl-BIAN = bis(alkyl)acenaphthenequinonediimine)
• Authors of publication: Ragaini, Fabio; Gasperini, Michela; Parma, Paolo; Gallo, Emma; Casati, Nicola; Macchi, Piero
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1046
• a: 11.3215 ± 0.001 Å
• b: 11.7432 ± 0.0011 Å
• c: 13.7576 ± 0.0012 Å
• α: 103.925 ± 0.002°
• β: 108.377 ± 0.002°
• γ: 108.885 ± 0.002°
• Cell volume: 1518 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No