Information card for entry 7008255

Structure parameters

• Formula: C11 H21 F2 N5 O2
• Calculated formula: C11 H21 F2 N5 O2
• SMILES: C1CNCCNCCNCCNC(=O)C(C(=O)N1)(F)F
• 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: 9.8251 ± 0.0007 Å
• b: 8.6399 ± 0.0005 Å
• c: 16.781 ± 0.001 Å
• α: 90°
• β: 96.343 ± 0.008°
• γ: 90°
• Cell volume: 1415.78 ± 0.16 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No