Information card for entry 7000083

Structure parameters

• Formula: C22 H36 F6 N3 Ni O5 P
• Calculated formula: C22 H36 F6 N3 Ni O5 P
• SMILES: [Ni]123([N]4=C(CC([NH]1CCC[N]2(CCC4)C)(C)C)C)OC(=[O]3)c1c(cccc1)OC(=O)C.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Five-coordinate nickel(II) complexes with carboxylate anions and derivatives of 1,5,9-triazacyclododec-1-ene: structural and 1H NMR spectroscopic studies.
• Authors of publication: Santana, M. Dolores; Lozano, A. Abel; Garcia, Gabriel; Lopez, Gregorio; Perez, Jose
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 1
• Pages of publication: 104 - 109
• a: 8.2175 ± 0.0004 Å
• b: 15.2313 ± 0.0008 Å
• c: 10.7289 ± 0.0005 Å
• α: 90°
• β: 98.82 ± 0.001°
• γ: 90°
• Cell volume: 1326.98 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No