Information card for entry 4508283

Structure parameters

• Formula: C13 H24 Cl Cu N3 O10 P2
• Calculated formula: C13 H24 Cl Cu N3 O10 P2
• SMILES: [Cu]12([n]3ccccc3c3[n]1cccc3)(OP(=O)(O)C(P(=O)(O2)O)(O)CC[NH3+])[OH2].[Cl-].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: 7.295 ± 0.0001 Å
• b: 9.961 ± 0.0003 Å
• c: 14.531 ± 0.0004 Å
• α: 100.03 ± 0.0012°
• β: 90.062 ± 0.0017°
• γ: 94.544 ± 0.0016°
• Cell volume: 1036.38 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No