Information card for entry 7023602

Structure parameters

• Formula: C16 H36 Cl2 Cu2 N6 O12
• Calculated formula: C16 H36 Cl2 Cu2 N6 O12
• SMILES: O1[N]2=C(C(C)=[N]3CC[N](C)(C)[Cu]23(O[N]2=C(C(C)=[N]3CC[N](C)(C)[Cu]123[OH2])C)[OH2])C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 13.3445 ± 0.0002 Å
• b: 12.0554 ± 0.0002 Å
• c: 17.4604 ± 0.0003 Å
• α: 90°
• β: 90.072 ± 0.002°
• γ: 90°
• Cell volume: 2808.91 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0663
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1359
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No