Information card for entry 7026927

Structure parameters

• Formula: C22 H34 Cl4 N4 O2 Zn
• Calculated formula: C22 H32 Cl4 N4 O2 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].N12CC[NH2+]CCN(CC[NH2+]CC1)Cc1c(Oc3c(C2)cccc3)cccc1.O
• Title of publication: Proton and metal binding by cyclen-based highly rigid cryptands.
• Authors of publication: Bazzicalupi, Carla; Bencini, Andrea; Ciattini, Samuele; Denat, Franck; Désogère, Pauline; Goze, Christine; Matera, Irene; Valtancoli, Barbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 48
• Pages of publication: 11643 - 11653
• a: 9.9245 ± 0.0003 Å
• b: 15.6324 ± 0.0005 Å
• c: 17.8004 ± 0.0006 Å
• α: 90°
• β: 100.571 ± 0.004°
• γ: 90°
• Cell volume: 2714.75 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.12
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2322
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No