Information card for entry 1542448

Structure parameters

• Formula: C34 H34 Br Dy N13 O6.5
• Calculated formula: C34 H30 Br Dy N13 O6.5
• SMILES: [Br-].C1c2cccc(c2O[Dy]234([n]5ccccc5c5[n]2c(N)nc(N)n5)([n]2ccccc2c2[n]3c(N)nc(N)n2)([O]=1)[O]=Cc1cccc(c1O4)OC)OC.CC#N.O
• Title of publication: Cis‒trans isomerism modulates the magnetic relaxation of dysprosium single-molecule magnets
• Authors of publication: Wu, Jianfeng; Jung, Julie; Zhang, Peng; Zhang, Haixia; Tang, Jinkui; Le Guennic, Boris
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3632
• a: 10.5922 ± 0.0006 Å
• b: 12.3446 ± 0.0008 Å
• c: 15.3053 ± 0.0009 Å
• α: 107.337 ± 0.001°
• β: 90.559 ± 0.001°
• γ: 90.554 ± 0.001°
• Cell volume: 1910.1 ± 0.2 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: 0.1017
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No