Information card for entry 2104798

Structure parameters

• Formula: C32 H49 Er N11 O23 P2
• Calculated formula: C30 H44 Er N11 O22 P2
• SMILES: [Er]123([O]=P(NC(=O)c4ccc(N(=O)=O)cc4)(N4CCOCC4)N4CCOCC4)([OH2])([O]=P(NC(=O)c4ccc(N(=O)=O)cc4)(N4CCOCC4)N4CCOCC4)([O]=N(=O)O1)([O]=N(=O)O2)ON(=[O]3)=O
• Title of publication: Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide
• Authors of publication: Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: 441 - 450
• a: 8.7152 ± 0.0004 Å
• b: 33.5889 ± 0.0014 Å
• c: 15.3815 ± 0.0008 Å
• α: 90°
• β: 92.113 ± 0.004°
• γ: 90°
• Cell volume: 4499.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No