Information card for entry 1558439

Structure parameters

• Common name: Bis[6-amino-1,3-dimethyl-5-(2'-ethyl)phenylazonium Uracil] Tris(thiocyanato-S)-cuprate(I)
• Formula: C31 H36 Cu N13 O4 S3
• Calculated formula: C31 Cu N13 O4 S3
• SMILES: [Cu](SC#N)(SC#N)SC#N.O=C1N(C)C(N)=C(/N=[NH+]/c2c(cccc2)CC)C(=O)N1C.O=C1N(C)C(N)=C(/N=[NH+]/c2c(cccc2)CC)C(=O)N1C
• Title of publication: The First Example of a Discrete Thiocyanatocuprate(I) Anion. Crystal Structure of Bis[6-amino-1,3-dimethyl-5-(2'-ethyl)phenylazonium Uracil] Tris(thiocyanato-S)-cuprate(I)
• Authors of publication: Kivekas, Raikko; Ruiz, Jose; Colacio, Enrique
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 382 - 387
• a: 7.74 ± 0.003 Å
• b: 40.09 ± 0.03 Å
• c: 11.95 ± 0.007 Å
• α: 90°
• β: 97.11 ± 0.04°
• γ: 90°
• Cell volume: 3680 ± 4 ų
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 3.62
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No