Information card for entry 7119558

Structure parameters

• Formula: C78 H60 Cl2 Fe N18 O22
• Calculated formula: C78 H60 Cl2 Fe N18 O22
• SMILES: [Fe]123([n]4c(c5[n]1cc(cc5)CNC(=O)c1ccc(cc1)N(=O)=O)ccc(CNC(=O)c1ccc(cc1)N(=O)=O)c4)([n]1cc(ccc1c1[n]3cc(cc1)CNC(=O)c1ccc(cc1)N(=O)=O)CNC(=O)c1ccc(cc1)N(=O)=O)[n]1c(c3[n]2cc(cc3)CNC(=O)c2ccc(cc2)N(=O)=O)ccc(c1)CNC(=O)c1ccc(cc1)N(=O)=O.[Cl-].[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: 13.392 ± 0.002 Å
• b: 25.49 ± 0.004 Å
• c: 23.092 ± 0.004 Å
• α: 90°
• β: 101.131 ± 0.004°
• γ: 90°
• Cell volume: 7734 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No