Information card for entry 1550842

Structure parameters

• Formula: C40 H49 Cl Cu F N5 O6
• Calculated formula: C40 H49 Cl Cu F N5 O6
• SMILES: [Cu]12(Cl)(OC(=O)C3C(=[O]1)c1cc(F)c(N4CCN(CC4)C(=O)CCCCCCCCC)cc1N(C=3)C1CC1)[n]1cccc3c1c1[n]2cccc1cc3.O.OC
• Title of publication: A new class of prophylactic metallo-antibiotic possessing potent anti-cancer and anti-microbial properties.
• Authors of publication: Ude, Ziga; Kavanagh, Kevin; Twamley, Brendan; Pour, Milan; Gathergood, Nicholas; Kellett, Andrew; Marmion, Celine J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 24
• Pages of publication: 8578 - 8593
• a: 8.3938 ± 0.0004 Å
• b: 17.8033 ± 0.0009 Å
• c: 25.5129 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3812.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No