Information card for entry 7205404

Structure parameters

• Formula: C28 H36 Cu2 N4 O15
• Calculated formula: C28 H36 Cu2 N4 O15
• SMILES: [Cu]12([n]3c4c5[n]2cccc5ccc4ccc3)OC(=O)[C@H](O1)[C@H]1O[Cu]2([OH2])(OC1=O)[n]1cccc3c1c1[n]2cccc1cc3.O.O.O.O.O.O.O.O
• Title of publication: pH-Triggered construction of NLO active CMOFs: change in supramolecular assembly, water clusters, helical architectures and their properties
• Authors of publication: Saha, Rajat; Biswas, Susobhan; Mostafa, Golam
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1018
• a: 7.161 ± 0.002 Å
• b: 22.009 ± 0.004 Å
• c: 10.675 ± 0.003 Å
• α: 90°
• β: 102.56 ± 0.03°
• γ: 90°
• Cell volume: 1642.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No