Information card for entry 7017547

Structure parameters

• Formula: C30 H50 Br2 Cl3 La N6 O8 P2
• Calculated formula: C30 H50 Br2 Cl3 La N6 O8 P2
• SMILES: c1(ccc(cc1)Br)NP(N1CCOCC1)(N1CCOCC1)=[O][La](Cl)([OH]C)([O]=P(Nc1ccc(cc1)Br)(N1CCOCC1)N1CCOCC1)(Cl)(Cl)[OH]C
• 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: 14.3399 ± 0.0007 Å
• b: 13.0234 ± 0.0007 Å
• c: 23.831 ± 0.0012 Å
• α: 90°
• β: 104.727 ± 0.005°
• γ: 90°
• Cell volume: 4304.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No