Information card for entry 4343563

Structure parameters

• Formula: C26 H40 I2 N6 O7
• Calculated formula: C26 H40 I2 N6 O7
• SMILES: C1CN2CC[N+]3(CCN4CC[N+]1([C@H]2[C@H]34)Cc1cccc(C(=O)OC)n1)Cc1cccc(C(=O)OC)n1.[I-].[I-].O.O.O.C1CN2CC[N+]3(CCN4CC[N+]1([C@@H]2[C@@H]34)Cc1cccc(C(=O)OC)n1)Cc1cccc(C(=O)OC)n1.[I-].[I-].O.O.O
• Title of publication: Investigating the Complexation of the Pb(2+)/Bi(3+) Pair with Dipicolinate Cyclen Ligands.
• Authors of publication: Lima, Luís M P; Beyler, Maryline; Delgado, Rita; Platas-Iglesias, Carlos; Tripier, Raphaël
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 7045 - 7057
• a: 12.5519 ± 0.0003 Å
• b: 18.403 ± 0.0004 Å
• c: 14.2774 ± 0.0004 Å
• α: 90°
• β: 106.503 ± 0.003°
• γ: 90°
• Cell volume: 3162.11 ± 0.14 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: 0.0562
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No