Information card for entry 7217433

Structure parameters

• Formula: C20 H16 Cd I4 N4
• Calculated formula: C20 H16 Cd I4 N4
• SMILES: I[Cd](I)([I-])[I-].n1ccc([n+]2ccc(cc2)c2cc[n+](cc2)c2ccncc2)cc1
• Title of publication: Metal-binding studies of linear rigid-axle [2]pseudorotaxanes with in situ generated anionic metal halide complexes
• Authors of publication: Fernando, Isurika R.; Mo, Yirong; Mezei, Gellert
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 7320
• a: 10.2446 ± 0.0009 Å
• b: 16.4684 ± 0.0014 Å
• c: 14.9546 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2523 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1342
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.555
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216369
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No