Information card for entry 7219244

Structure parameters

• Common name: bis(sparfloxacinato-O,O')-(1,10-phenanthroline-N,N')-manganese(II)‒methanol(1/4)
• Chemical name: bis(5-amino-1-cyclopropyl-7-[(3R,5S)3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylato-O,O')-(1,10-phenanthroline-N,N')-manganese(II)‒methanol(1/4)
• Formula: C54 H66 F4 Mn N10 O10
• Calculated formula: C54 H66 F4 Mn N10 O10
• SMILES: C1(=O)C2=CN(c3c(C2=[O][Mn]24([n]5cccc6c5c5[n]2cccc5cc6)(O1)OC(=O)C1=CN(c2c(C1=[O]4)c(c(c(c2F)N1C[C@@H](N[C@@H](C1)C)C)F)N)C1CC1)c(c(c(c3F)N1C[C@@H](N[C@@H](C1)C)C)F)N)C1CC1.OC.OC.OC.OC
• Title of publication: Structure, antimicrobial activity, albumin‒ and DNA‒binding of manganese(II)‒sparfloxacinato complexes
• Authors of publication: Zampakou, Marianthi; Balala, Sofia; Perdih, Franc; Kalogiannis, Stavros; Turel, Iztok; Psomas, George L.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 14.9469 ± 0.0005 Å
• b: 16.0111 ± 0.0005 Å
• c: 23.5378 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5633 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No