Information card for entry 7214344

Structure parameters

• Formula: C40 H50 Cl2 N4 O10
• Calculated formula: C40 H50 Cl2 N4 O10
• SMILES: C1CN(CC[NH+](CCN(CC[NH+]1Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O.O.[Cl-].O.[Cl-]
• Title of publication: Self-assembly of discrete and polymeric metallosupramolecular architectures from cyclen-derived ligands
• Authors of publication: Hawes, Chris S.; Batten, Stuart R.; Turner, David R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3737
• a: 21.933 ± 0.004 Å
• b: 8.719 ± 0.0017 Å
• c: 20.64 ± 0.004 Å
• α: 90°
• β: 101.83 ± 0.03°
• γ: 90°
• Cell volume: 3863.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No