Information card for entry 7008257

Structure parameters

• Formula: C16 H32 Cu F N5 O7
• Calculated formula: C16 H32 Cu F N5 O7
• SMILES: [Cu]12([NH]3CCNC(=O)C(C(=O)NCC[NH]2CC[NH]1CC3)(C)F)(OC(=O)C)OC(=O)C.O
• Title of publication: Induction of B- to Z-DNA transition by copper and zinc complexes with C(15) substituted macrocyclic pentaaza ligands.
• Authors of publication: Spingler, Bernhard; Da Pieve, Chiara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 9
• Pages of publication: 1637 - 1643
• a: 10.2427 ± 0.0005 Å
• b: 13.4133 ± 0.001 Å
• c: 16.2893 ± 0.0008 Å
• α: 90°
• β: 100.645 ± 0.006°
• γ: 90°
• Cell volume: 2199.4 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.2052
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No