Information card for entry 7245078

Structure parameters

• Formula: C27 H37 Fe N11 S2
• Calculated formula: C27 H37 Fe N11 S2
• SMILES: Cn1c(C)cc2c3cc(C)n4CCN(CCC)CCn5c(C)cc6c7cc(C)n(C)[n]7[Fe]([n]56)([n]34)([n]12)(N=C=S)N=C=S
• Title of publication: Novel family of bis-pyrazole coordination complexes as potent antibacterial and antifungal agents
• Authors of publication: Draoui, Youssef; Radi, Smaail; Tanan, Amine; Oulmidi, Afaf; Miras, Haralampos N.; Benabbes, Redouane; Ouahhoudo, Sabir; Mamri, Samira; Rotaru, Aurelian; Garcia, Yann
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 28
• Pages of publication: 17755 - 17764
• a: 11.817 ± 0.004 Å
• b: 21.125 ± 0.007 Å
• c: 14.003 ± 0.005 Å
• α: 90°
• β: 111.244 ± 0.005°
• γ: 90°
• Cell volume: 3258.1 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No