Information card for entry 4313856

Structure parameters

• Formula: C32 H54 Cl2 Cu2 N6 O12
• Calculated formula: C32 H50 Cl2 Cu2 N6 O12
• SMILES: [Cu]12([N]3(C)CC[N]1(C)CC[N]2(C)Cc1ccc(cc1)C[N]1([Cu]2([N](CC1)(C)CC[N]2(C)Cc1ccc(cc1)C3)C#[O])C)C#[O].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Dinuclear Copper(I) Complexes with Hexaaza Macrocyclic Dinucleating Ligands: Structure and Dynamic Properties
• Authors of publication: Miquel Costas; Raul Xifra; Antoni Llobet; Miquel Solà; Juvencio Robles; Teodor Parella; Helen Stoeckli-Evans; Markus Neuburger
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4456 - 4468
• a: 14.973 ± 0.002 Å
• b: 14.744 ± 0.004 Å
• c: 18.374 ± 0.002 Å
• α: 90°
• β: 95.31 ± 0.01°
• γ: 90°
• Cell volume: 4038.9 ± 1.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.0613
• Goodness-of-fit parameter for significantly intense reflections: 1.0783
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No