Information card for entry 7221820

Structure parameters

• Chemical name: aquadi(N-4-pyridylnicotinamide)cadmium(II)acetate dihydrate
• Formula: C26 H30 Cd N6 O9
• Calculated formula: C26 H30 Cd N6 O9
• SMILES: [Cd]12([n]3ccc(NC(=O)c4cnccc4)cc3)([n]3ccc(NC(=O)c4cnccc4)cc3)([OH2])([O]=C(O1)C)[O]=C(O2)C.O.O
• Title of publication: Selective gelation of N-(4-pyridyl)nicotinamide by copper(ii) salts
• Authors of publication: Ghosh, Dipankar; Lebedytė, Ieva; Yufit, Dmitry S.; Damodaran, Krishna K.; Steed, Jonathan W.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 42
• Pages of publication: 8130
• a: 16.3055 ± 0.0003 Å
• b: 22.8004 ± 0.0004 Å
• c: 15.2496 ± 0.0003 Å
• α: 90°
• β: 97.353 ± 0.002°
• γ: 90°
• Cell volume: 5622.75 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No