Information card for entry 7217421

Structure parameters

• Common name: Zn
• Formula: C52 H52 Cl6 N4 O8 Zn2
• Calculated formula: C52 H52 Cl6 N4 O8 Zn2
• SMILES: c1cc2c3c(c1)c(ccc3)OCCOCCOCCOc1c3c(ccc1)c(ccc3)OCCOCCOCCO2.[n]1(ccc([n+]2ccc(c3cc[n+](cc3)c3cc[n](cc3)[Zn](Cl)(Cl)Cl)cc2)cc1)[Zn](Cl)(Cl)Cl
• 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: 8.5117 ± 0.0003 Å
• b: 15.9674 ± 0.0005 Å
• c: 20.4293 ± 0.0006 Å
• α: 90°
• β: 97.588 ± 0.002°
• γ: 90°
• Cell volume: 2752.23 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0763
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Duplicate of: 7216357
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No