Information card for entry 4329546

Structure parameters

• Formula: C18 H30 I N5 O4
• Calculated formula: C18 H30 I N5 O4
• SMILES: C1CN2CCN3CCN4CC[N+]1([C@H]4[C@@H]23)Cc1cccc(C(=O)OC)n1.[I-].O.O.C1CN2CCN3CCN4CC[N+]1([C@@H]4[C@H]23)Cc1cccc(C(=O)OC)n1.[I-].O.O
• Title of publication: Monopicolinate Cyclen and Cyclam Derivatives for Stable Copper(II) Complexation
• Authors of publication: Luís M. P. Lima; David Esteban-Gómez; Rita Delgado; Carlos Platas-Iglesias; Raphaël Tripier
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6916 - 6927
• a: 9.3035 ± 0.0002 Å
• b: 23.031 ± 0.0004 Å
• c: 10.0613 ± 0.0002 Å
• α: 90°
• β: 93.173 ± 0.002°
• γ: 90°
• Cell volume: 2152.52 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No