Information card for entry 4502458

Structure parameters

• Formula: C41 H48 Cd2 N4 O15
• Calculated formula: C41 H48 Cd2 N4 O15
• SMILES: [OH2][Cd]12([O]=C(c3ccccc3)O1)([O]=C(c1ccccc1)O2)([OH2])[N]12CN3C[N](C1)(CN(C2)C3)[Cd]12([O]=C(c3ccccc3)O2)([OH2])([OH2])[O]=C(c2ccccc2)O1.C(=O)(c1ccccc1)O.O
• Title of publication: Self-Assembled Molecular Complexes and Coordination Polymers of CdII, Hexamine, and Monocarboxylates: Structural Analysis and Theoretical Studies of Supramolecular Interactions
• Authors of publication: Hazra, Shantanu; Sarkar, Biswarup; Naiya, Subrata; Drew, Michael G. B.; Frontera, Antonio; Escudero, Daniel; Ghosh, Ashutosh
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1677
• a: 13.336 ± 0.0012 Å
• b: 13.5032 ± 0.001 Å
• c: 14.3737 ± 0.0012 Å
• α: 75.822 ± 0.007°
• β: 88.472 ± 0.007°
• γ: 62.157 ± 0.009°
• Cell volume: 2207.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No