Information card for entry 1512962

Structure parameters

• Formula: C16 H32 Cl2 Cu N4 O8
• Calculated formula: C16 H32 Cl2 Cu N4 O8
• SMILES: [Cu]123[N]4=C(CC([NH]2CC[N]1=C(CC([NH]3CC4)(C)C)C)(C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: meso-(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradec-4,11-diene) copper(II) perchlorate; an unexpected preparation and structure determination
• Authors of publication: Neil F. Curtis; Jan Wikaira
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 396
• Pages of publication: 14 - 16
• a: 10.2477 ± 0.0003 Å
• b: 10.492 ± 0.0002 Å
• c: 10.9152 ± 0.0003 Å
• α: 90°
• β: 111.179 ± 0.003°
• γ: 90°
• Cell volume: 1094.32 ± 0.05 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0288
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No