Information card for entry 4087552

Structure parameters

• Formula: C18 H30 Br2 Ni O2 P2
• Calculated formula: C18 H30 Br2 Ni O2 P2
• SMILES: Brc1cc2c3[Ni](Br)([P](O2)(C(C)C)C(C)C)[P](Oc3c1)(C(C)C)C(C)C
• Title of publication: POCOP-Type Pincer Complexes of Nickel: Synthesis, Characterization, and Ligand Exchange Reactivities of New Cationic Acetonitrile Adducts
• Authors of publication: Lapointe, Sébastien; Vabre, Boris; Zargarian, Davit
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3520
• a: 32.477 ± 0.002 Å
• b: 7.9125 ± 0.0006 Å
• c: 19.2364 ± 0.0014 Å
• α: 90°
• β: 111.212 ± 0.003°
• γ: 90°
• Cell volume: 4608.3 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No