Information card for entry 7037763

Structure parameters

• Chemical name: Aqua-bipyridine-(6-deoxy-5-oxytetracyclinato)copper(II)-nitrate- tetrahydrate
• Formula: C32 H33 Cu N5 O12
• Calculated formula: C32 H33 Cu N5 O12
• SMILES: [Cu]12([n]3c(c4[n]2cccc4)cccc3)(OC2=C(C(=O)[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H](c5cccc(O)c5C(=O)C4=C(O)[C@]23O)C)N(C)C)C(=[O]1)N)[OH2].N(=O)(=O)[O-]
• Title of publication: Copper(ii) mixed-ligand polypyridyl complexes with doxycycline - structures and biological evaluation.
• Authors of publication: Abosede, Olufunso O.; Vyas, Nilima A.; Singh, Sushma B.; Kumbhar, Avinash S.; Kate, Anup; Kumbhar, Anupa A.; Khan, Ayesha; Erxleben, Andrea; Smith, Peter; de Kock, Carmen; Hoffmann, Frank; Obaleye, Joshua A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 3003 - 3012
• a: 10.2571 ± 0.0007 Å
• b: 12.8336 ± 0.0008 Å
• c: 28.5532 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3758.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1935
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No