Information card for entry 7119557

Structure parameters

• Formula: C78 H60 Cl2 Fe N18 O26
• Calculated formula: C78 H60 Cl2 Fe N18 O26
• SMILES: [Fe]123([n]4c(c5[n]2cc(cc5)CNC(=O)c2ccc(cc2)N(=O)=O)ccc(c4)CNC(=O)c2ccc(N(=O)=O)cc2)([n]2cc(ccc2c2[n]1cc(cc2)CNC(=O)c1ccc(cc1)N(=O)=O)CNC(=O)c1ccc(cc1)N(=O)=O)[n]1c(ccc(c1)CNC(=O)c1ccc(N(=O)=O)cc1)c1[n]3cc(cc1)CNC(=O)c1ccc(cc1)N(=O)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Ion-pair coordination driven stimuli-responsive one-dimensional supramolecular helicate.
• Authors of publication: Naskar, Sourenjit; Dalal, Chumki; Ghosh, Pradyut
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 2487 - 2490
• a: 14.82 ± 0.003 Å
• b: 16.5 ± 0.003 Å
• c: 18.544 ± 0.004 Å
• α: 111.009 ± 0.006°
• β: 91.666 ± 0.006°
• γ: 95.996 ± 0.005°
• Cell volume: 4199.1 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1107
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No