Information card for entry 4320659

Structure parameters

• Formula: C40 H68 Br6 Cd3 N14 O3
• Calculated formula: C40 H60 Br6 Cd3 N14 O3
• SMILES: c1cc2cc3c4[n](ccc(c4)CNCC[NH]4CC[NH]5CC[NH]6CC[NH](C2)[Cd]456(Br)Br)[Cd]2([n]13)(Br)([n]1ccc3cc1c1[n]2ccc(c1)CNCC[NH]1CC[NH]2CC[NH]4CC[NH](C3)[Cd]124(Br)Br)Br.O.O.O
• Title of publication: Cd(II) and Pb(II) Complexation by Dipyridine-Containing Macrocycles with Different Molecular Architecture. Effect of Complex Protonation on Metal Coordination Environment
• Authors of publication: Paloma Arranz; Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Samuele Ciattini; Patrizia Fornasari; Claudia Giorgi; Barbara Valtancoli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6383 - 6389
• a: 17.504 ± 0.009 Å
• b: 21.94 ± 0.001 Å
• c: 15.726 ± 0.001 Å
• α: 90°
• β: 117.37 ± 0.05°
• γ: 90°
• Cell volume: 5363 ± 4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2832
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2591
• Weighted residual factors for all reflections included in the refinement: 0.3473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No