Information card for entry 7035020

Structure parameters

• Formula: C21 H23 Br2 N3 Ni O2
• Calculated formula: C21 H23 Br2 N3 Ni O2
• Title of publication: Large and negative magnetic anisotropy in pentacoordinate mononuclear Ni(ii) Schiff base complexes.
• Authors of publication: Nemec, Ivan; Herchel, Radovan; Svoboda, Ingrid; Boča, Roman; Trávníček, Zdeněk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9551 - 9560
• a: 10.1636 ± 0.0007 Å
• b: 26.5733 ± 0.0013 Å
• c: 8.5995 ± 0.0007 Å
• α: 90°
• β: 113.486 ± 0.009°
• γ: 90°
• Cell volume: 2130.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No