Information card for entry 4344560

Structure parameters

• Formula: C18 H38 N6 O4 S2
• Calculated formula: C18 H38 N6 O4 S2
• SMILES: C1CNCCCN(CCNCCCN1Cc1nccs1)Cc1nccs1.O.O.O.O
• 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: 9.9168 ± 0.0015 Å
• b: 13.5332 ± 0.0018 Å
• c: 9.4442 ± 0.0011 Å
• α: 90°
• β: 104.138 ± 0.012°
• γ: 90°
• Cell volume: 1229.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2099
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No