Information card for entry 7017552

Structure parameters

• Formula: C28 H48 Cl3 N6 Nd O8 P2
• Calculated formula: C28 H48 Cl3 N6 Nd O8 P2
• SMILES: c1(ccccc1)NP(N1CCOCC1)(N1CCOCC1)=[O][Nd](Cl)([O]=P(Nc1ccccc1)(N1CCOCC1)N1CCOCC1)(Cl)(Cl)([OH2])[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: 14.3982 ± 0.0005 Å
• b: 39.95 ± 0.0013 Å
• c: 12.991 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7472.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0244
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No