Information card for entry 7017545

Structure parameters

• Formula: C14 H21 Br N3 O3 P
• Calculated formula: C14 H21 Br N3 O3 P
• SMILES: Brc1ccc(NP(=O)(N2CCOCC2)N2CCOCC2)cc1
• 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: 17.636 ± 0.003 Å
• b: 9.454 ± 0.0015 Å
• c: 20.571 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3429.8 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No