Information card for entry 7001772

Structure parameters

• Formula: C42 H62 Br2 N4 Ni O6 P2
• Calculated formula: C42 H50 Br2 N4 Ni O6 P2
• Title of publication: Anion effect in the diastereoselective formation of bischelated Ni(II) complexes with a novel, chiral phosphine derived from 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU)
• Authors of publication: O'Reilly, Matthew; Pattacini, Roberto; Braunstein, Pierre
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 31
• Pages of publication: 6092
• a: 11.9492 ± 0.0003 Å
• b: 15.0496 ± 0.0005 Å
• c: 25.3293 ± 0.0005 Å
• α: 90°
• β: 90.227 ± 0.002°
• γ: 90°
• Cell volume: 4554.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1045
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No