Information card for entry 7036583

Structure parameters

• Formula: C24 H12 Dy N15 O18
• Calculated formula: C24 H12 Dy N15 O18
• SMILES: N1C2O[Dy]34567([N](=C8C(=[O]3)NC(=O)NC8=O)C=2C(=O)NC1=O)([N](=C1C(NC(=O)NC1=O)=[O]4)C1=C(NC(=O)NC1=O)O7)[N](=C1C(=O)NC(=O)NC1=[O]6)C1C(=O)NC(=O)NC=1O5
• Title of publication: Analysis of the electrostatics in Dy(III) single-molecule magnets: the case study of Dy(Murex)3.
• Authors of publication: Jung, J.; Yi, X.; Huang, G.; Calvez, G.; Daiguebonne, C.; Guillou, O.; Cador, O.; Caneschi, A.; Roisnel, T.; Le Guennic, B.; Bernot, K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 41
• Pages of publication: 18270 - 18275
• a: 12.442 ± 0.0003 Å
• b: 17.257 ± 0.0003 Å
• c: 19.704 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4230.68 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No