Information card for entry 7242892

Structure parameters

• Formula: C26 H26 Cl4 N6 O Zn
• Calculated formula: C26 H26 Cl4 N6 O Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[nH+]1c2cc(N)ccc2cc2c1cc(N)cc2.[nH+]1c2c(cc3c1cc(N)cc3)ccc(N)c2.O
• Title of publication: Proflavine and zinc chloride “team chemistry”: combining antibacterial agents via solid-state interaction
• Authors of publication: Fiore, Cecilia; Shemchuk, Oleksii; Grepioni, Fabrizia; Turner, Raymond J.; Braga, Dario
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 25
• Pages of publication: 4494 - 4499
• a: 8.7727 ± 0.0004 Å
• b: 10.1439 ± 0.0005 Å
• c: 16.8688 ± 0.0009 Å
• α: 100.796 ± 0.004°
• β: 93.143 ± 0.004°
• γ: 112.422 ± 0.004°
• Cell volume: 1349.85 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No