Information card for entry 7038792

Structure parameters

• Formula: C14 H24 Cl N5 O S2
• Calculated formula: C14 H24 Cl N5 O S2
• SMILES: C1CN(CC[NH2+]CCN1Cc1nccs1)Cc1nccs1.[Cl-].O
• Title of publication: Improving the stability and inertness of Cu(ii) and Cu(i) complexes with methylthiazolyl ligands by tuning the macrocyclic structure.
• Authors of publication: Le Fur, Mariane; Beyler, Maryline; Le Poul, Nicolas; Lima, Luís M P; Le Mest, Yves; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7406 - 7420
• a: 14.6589 ± 0.0005 Å
• b: 9.9797 ± 0.0004 Å
• c: 12.7245 ± 0.0004 Å
• α: 90°
• β: 108.155 ± 0.003°
• γ: 90°
• Cell volume: 1768.82 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No