Information card for entry 4344561

Structure parameters

• Formula: C14 H37 Cl4 N5 O3 S
• Calculated formula: C14 H37 Cl4 N5 O3 S
• Title of publication: Cyclams with Ambidentate Methylthiazolyl Pendants for Stable, Inert, and Selective Cu(II) Coordination.
• Authors of publication: Rodríguez-Rodríguez, Aurora; Halime, Zakaria; Lima, Luís M P; Beyler, Maryline; Deniaud, David; Le Poul, Nicolas; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 619 - 632
• a: 7.4313 ± 0.0003 Å
• b: 40.4442 ± 0.0017 Å
• c: 8.3466 ± 0.0004 Å
• α: 90°
• β: 100.242 ± 0.004°
• γ: 90°
• Cell volume: 2468.62 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No