Information card for entry 1505698

Structure parameters

• Common name: Zn(II) complex
• Formula: C69 H78 B2 Cl2 F4 N10 O10 Zn
• Calculated formula: C69 H78 B2 Cl2 F4 N10 O10 Zn
• SMILES: [Zn]1234([n]5c(cc(cc5c5[n]2cccc5)C2=c5[n]([B](F)(F)n6c(c(c(c26)C)CC)C)c(c(c5C)CC)C)c2[n]1cccc2)[n]1c(cc(cc1c1[n]3cccc1)C1=c2[n]([B](F)(F)n3c(c(c(c13)C)CC)C)c(c(c2C)CC)C)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CCOCC.CO
• Title of publication: Electron transfer in self-assembled orthogonal structures.
• Authors of publication: Harriman, Anthony; Rostron, James P.; Cesario, Michèle; Ulrich, Gilles; Ziessel, Raymond
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 26
• Pages of publication: 7994 - 8002
• a: 9.376 ± 0.004 Å
• b: 18.932 ± 0.008 Å
• c: 20.837 ± 0.008 Å
• α: 96.88 ± 0.04°
• β: 101.14 ± 0.04°
• γ: 104.49 ± 0.04°
• Cell volume: 3458 ± 3 ų
• Cell temperature: 177 ± 2 K
• Ambient diffraction temperature: 177 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.947 Å
• Diffraction radiation type: synchrotronDCI
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No