Information card for entry 7010453

Structure parameters

• Formula: C12 H18 Cu N8 O2
• Calculated formula: C12 H18 Cu N8 O2
• SMILES: [Cu]123([NH2]CC[N]3(CC[NH2]1)CC[NH2]2)[N](=C1C(C(=O)C1=O)=NC#N)C#N
• Title of publication: Complexation of 3,4-bis(cyanamido)cyclobutane-1,2-dione dianion with copper. Crystal structures and spectroscopic data of copper-(I) and -(II) complexes
• Authors of publication: Fabre, Paul-Louis; Galibert, Anne Marie; Soula, Brigitte; Dahan, Françoise; Castan, Paule
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1529
• a: 15.085 ± 0.003 Å
• b: 12.966 ± 0.002 Å
• c: 7.6366 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493.7 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No