Information card for entry 7008754

Structure parameters

• Common name: bis(((1,4,8,11-tetraazacyclotetradecane-1- yl)methylphosphonate)copper(ii)) trihydrobromide hexahydrate
• Formula: C22 H65 Br3 Cu2 N8 O12 P2
• Calculated formula: C22 H63 Br3 Cu2 N8 O12 P2
• SMILES: [Cu]1234[N]5(CC[NH]1CCC[NH]2CC[NH]3CCC5)CP(=[O]4)(O)O.[Cu]1234[N]5(CC[NH]1CCC[NH]2CC[NH]3CCC5)CP(=O)(O4)O.[Br-].[Br-].[Br-].O.O.O.O.O.O.O.O.O.O
• Title of publication: Cyclam (1,4,8,11-tetraazacyclotetradecane) with one methylphosphonate pendant arm: a new ligand for selective copper(ii) binding.
• Authors of publication: Füzerová, Silvia; Kotek, Jan; Císarová, Ivana; Hermann, Petr; Binnemans, Koen; Lukes, Ivan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 17
• Pages of publication: 2908 - 2915
• a: 9.0641 ± 0.0001 Å
• b: 26.5943 ± 0.0004 Å
• c: 9.4785 ± 0.0001 Å
• α: 90°
• β: 117.044 ± 0.0008°
• γ: 90°
• Cell volume: 2035 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 6
• Hermann-Mauguin space group symbol: P 1 m 1
• Hall space group symbol: P -2y
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No