Information card for entry 7042523

Structure parameters

• Formula: C19 H31 B Cu N6 O2
• Calculated formula: C19 H31 B Cu N6 O2
• SMILES: [Cu]12([N]#C[B](C#N)(C#N)C#N)([O]=C(C(=C(O1)C)CCCC)C)[N](C)(C)CC[N]2(C)C
• 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: 8.286 ± 0.008 Å
• b: 18.723 ± 0.017 Å
• c: 15.485 ± 0.014 Å
• α: 90°
• β: 94.159 ± 0.009°
• γ: 90°
• Cell volume: 2396 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No