Information card for entry 4504132

Structure parameters

• Formula: C18 H32 Cu N4 O13
• Calculated formula: C18 H32 Cu N4 O13
• SMILES: C1(=O)CC(=O)O[Cu]2(OC(=O)CC(=O)O2)O1.c1(cc(cc[nH+]1)C)N.O.O.O.c1(cc(cc[nH+]1)C)N.O.O
• Title of publication: Crowned Tetrameric Spirocyclic Water Chain: An Unusual Building Block of a Supramolecular Metal−Organic Host
• Authors of publication: Choudhury, Somnath Ray; Jana, Atish Dipankar; Colacio, Enrique; Lee, Hon Man; Mostafa, Golam; Mukhopadhyay, Subrata
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 212
• a: 36.29 ± 0.015 Å
• b: 9.659 ± 0.004 Å
• c: 7.363 ± 0.003 Å
• α: 90°
• β: 97.289 ± 0.012°
• γ: 90°
• Cell volume: 2560.1 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.072
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No