Information card for entry 7006217

Structure parameters

• Formula: C24 H39 Cu F12 N9 O4 P2
• Calculated formula: C24 H39 Cu F12 N9 O4 P2
• SMILES: [Cu]1234[N]5(Cc6[n]3c(C[N]2(CCC[N]1(CCC5)C)Cc1[n]4c[nH]c1C)ccc6)Cc1[nH]c[nH+]c1C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N(=O)(=O)[O-].O
• Title of publication: Properties of a new 4-imidazolyl derivative of a 14-membered tetraazamacrocyclic chelating agent.
• Authors of publication: Nunes, Rute M.; Delgado, Rita; Cabral, M Fátima; Costa, Judite; Brandão, Paula; Félix, Vítor; Goodfellow, Brian J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 40
• Pages of publication: 4536 - 4545
• a: 16.7492 ± 0.0005 Å
• b: 12.6147 ± 0.0004 Å
• c: 17.2441 ± 0.0005 Å
• α: 90°
• β: 110.022 ± 0.001°
• γ: 90°
• Cell volume: 3423.23 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No