Information card for entry 7101748

Structure parameters

• Formula: C18 H31 Br Ni O2 P2
• Calculated formula: C18 H31 Br Ni O2 P2
• SMILES: [Ni]12(Br)[P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C
• Title of publication: New pincer-type diphosphinito (POCOP) complexes of NiII and NiIII.
• Authors of publication: Pandarus, Valerica; Zargarian, Davit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 9
• Pages of publication: 978 - 980
• a: 12.984 ± 0.0003 Å
• b: 13.0363 ± 0.0003 Å
• c: 13.4366 ± 0.0003 Å
• α: 78.494 ± 0.002°
• β: 77.305 ± 0.001°
• γ: 88.467 ± 0.002°
• Cell volume: 2173.79 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No