Information card for entry 1553263

Structure parameters

• Formula: C18.75 H26 Cl Ir N5 O0.75
• Calculated formula: C18.75 H26 Cl Ir N5 O0.75
• SMILES: c12n([Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)(Cl)[NH]=C(N1)N)c1c(n2)cccc1.CO
• Title of publication: Biguanide Iridium(III) Complexes with Potent Antimicrobial Activity.
• Authors of publication: Chen, Feng; Moat, John; McFeely, Daniel; Clarkson, Guy; Hands-Portman, Ian J; Furner-Pardoe, Jessica P; Harrison, Freya; Dowson, Christopher G.; Sadler, Peter J.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2018
• Journal volume: 61
• Journal issue: 16
• Pages of publication: 7330 - 7344
• a: 11.78544 ± 0.00006 Å
• b: 14.43434 ± 0.00011 Å
• c: 23.04719 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3920.67 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No