Information card for entry 7110069

Structure parameters

• Formula: C108 H90 Cl16 Fe2 N14 O22 S4
• Calculated formula: C108 H90 Cl16 Fe2 N14 O22 S4
• SMILES: N#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.c1c2c3cccc(c3)c3[n]4c(sc3)c3[n]5c(c6[n](cccc6)[Fe]6745[n]4ccccc4c4cccc([n]64)c4[n]7c(cs4)c4cccc(c4)c4cc(cc(c4OCCOCCOC)c4cccc(c4)c4[n]5c(sc4)c4[n]6c(c7[n](cccc7)[Fe]7856[n]5ccccc5c5cccc([n]75)c5[n]8c(cs5)c5cccc(c5)c(cc1C)c2OCCOCCOC)ccc4)C)ccc3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.N#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Self-assembly of a heteroleptic one-dimensional chain comprising different dinuclear meso-helicates in the solid-state
• Authors of publication: Jasmine M. Cross; Rebecca V. Fennessy; Lindsay P. Harding; Craig R. Rice; Michaele J. Hardie; Christopher Slater
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11290
• a: 11.7211 ± 0.0006 Å
• b: 13.4503 ± 0.0008 Å
• c: 21.2922 ± 0.0012 Å
• α: 104.093 ± 0.001°
• β: 96.295 ± 0.001°
• γ: 110.167 ± 0.001°
• Cell volume: 2986.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No