Information card for entry 7017551

Structure parameters

• Formula: C28 H46 Ce Cl3 F2 N6 O8 P2
• Calculated formula: C28 H46 Ce Cl3 F2 N6 O8 P2
• SMILES: [Ce](Cl)([OH2])([O]=P(Nc1ccc(cc1)F)(N1CCOCC1)N1CCOCC1)([O]=P(Nc1ccc(cc1)F)(N1CCOCC1)N1CCOCC1)(Cl)(Cl)[OH2]
• Title of publication: Structure, bonding, electronic and energy aspects of a new family of early lanthanide (La, Ce and Nd) complexes with phosphoric triamides: Insights from experimental and DFT studies.
• Authors of publication: Gholivand, Khodayar; Mahzouni, Hamid R.; Esrafili, Mehdi D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1597 - 1608
• a: 14.444 ± 0.003 Å
• b: 40.9 ± 0.008 Å
• c: 12.96 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7656 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No