Information card for entry 4331834

Structure parameters

• Common name: Compound X
• Formula: C16 H38 Cl2 Cu2 N4 O12
• Calculated formula: C16 H38 Cl2 Cu2 N4 O12
• SMILES: C[O]1[Cu]2([NH2][C@@H]3C[C@@H](CC(C3)OC)[NH2]2)([O](C)[Cu]21(OCl(=O)(=O)=O)[NH2][C@@H]1C[C@@H](CC(C1)OC)[NH2]2)OCl(=O)(=O)=O
• Title of publication: Controlling Aggregation of Copper(II)-Based Coordination Compounds: From Mononuclear to Dinuclear, Tetranuclear, and Polymeric Copper Complexes
• Authors of publication: Fielden, John; Sprott, Joanna; Long, De-Liang; Kögerler, Paul; Cronin, Leroy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2886 - 2895
• a: 11.3227 ± 0.0003 Å
• b: 10.1481 ± 0.0005 Å
• c: 12.398 ± 0.0006 Å
• α: 90°
• β: 110.665 ± 0.003°
• γ: 90°
• Cell volume: 1332.92 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.055
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No