Information card for entry 4508284

Structure parameters

• Formula: C14 H28 Cl Cu N3 O11 P2
• Calculated formula: C14 H28 Cl Cu N3 O11 P2
• SMILES: [Cu]12(Cl)(OP(=O)(O)C(P(=O)(O)O1)(O)CCC[NH3+])[n]1c(c3[n]2cccc3)cccc1.O.O.O.O
• Title of publication: Disruption of “Coordination Polymer” Architecture in Cu2+Bis-Phosphonates and Carboxyphosphonates by Use of 2,2′-Bipyridine as Auxiliary Ligand: Structural Variability and Topological Analysis
• Authors of publication: Demadis, Konstantinos D.; Panera, Aggeliki; Anagnostou, Zafeiria; Varouhas, Dimitris; Kirillov, Alexander M.; Císařová, Ivana
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4480
• a: 34.323 ± 0.0005 Å
• b: 11.038 ± 0.0002 Å
• c: 13.426 ± 0.0002 Å
• α: 90°
• β: 111.099 ± 0.0008°
• γ: 90°
• Cell volume: 4745.54 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No