Information card for entry 7042526

Structure parameters

• Formula: C13 H23 Cu N5 O2
• Calculated formula: C13 H23 Cu N5 O2
• SMILES: CC1=CC(C)=[O][Cu]2([N](C)(C)CC[N]2(C)C)(N=C=NC#N)O1
• Title of publication: Coordination abilities of polycyano anions in the solid state: coordination geometries and d-d transition energies of mixed-ligand solvatochromic copper(ii) complexes with B(CN)4, C(CN)3, and N(CN)2 anions.
• Authors of publication: Lan, Xue; Tominaga, Takumi; Mochida, Tomoyuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 5041 - 5047
• a: 13.0071 ± 0.0011 Å
• b: 8.5237 ± 0.0007 Å
• c: 29.578 ± 0.002 Å
• α: 90°
• β: 98.288 ± 0.001°
• γ: 90°
• Cell volume: 3245 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No