Information card for entry 7023604

Structure parameters

• Formula: C77 H80 Cu5 N17 O4 S5
• Calculated formula: C77 H80 Cu5 N17 O4 S5
• SMILES: C(S[Cu]123[N](O[Cu]45([N](O3)=C(c3ccccc3)C(=[N]4CC[N]5(C)C)c3ccccc3)N=C=S)=C(C(=[N]1CC[N]2(C)C)c1ccccc1)c1ccccc1)#[N][Cu](SC#N)[S]([Cu]123[N](O[Cu]45([N](O1)=C(C(=[N]4CC[N]5(C)C)c1ccccc1)c1ccccc1)N=C=S)=C(C(=[N]2CC[N]3(C)C)c1ccccc1)c1ccccc1)C#N
• Title of publication: Novel mixed-valence Cu compounds formed by Cu(II) dimers with double oximato bridges: in situ formation of anionic layer [Cu2(SCN)3]n(n-).
• Authors of publication: Dhal, Piu; Nandy, Madhusudan; Sadhukhan, Dipali; Zangrando, Ennio; Pilet, Guillaume; Gómez-García, Carlos J; Mitra, Samiran
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 40
• Pages of publication: 14545 - 14555
• a: 51.203 ± 0.004 Å
• b: 12.5267 ± 0.0007 Å
• c: 29.582 ± 0.003 Å
• α: 90°
• β: 115.62 ± 0.01°
• γ: 90°
• Cell volume: 17109 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections: 0.1308
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1115
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No