Information card for entry 7017546

Structure parameters

• Formula: C14 H21 F N3 O3 P
• Calculated formula: C14 H21 F N3 O3 P
• SMILES: c1(ccc(cc1)F)NP(=O)(N1CCOCC1)N1CCOCC1
• 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: 5.387 ± 0.002 Å
• b: 10.99 ± 0.004 Å
• c: 13.749 ± 0.005 Å
• α: 87.02 ± 0.03°
• β: 81.81 ± 0.03°
• γ: 83.58 ± 0.03°
• Cell volume: 800.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No