Information card for entry 4323074

Structure parameters

• Formula: C36 H40 Cu Fe2 N6 S4
• Calculated formula: C36 H40 Cu Fe2 N6 S4
• SMILES: S1[Cu]2(SC(=C1C#N)C#N)SC(=C(S2)C#N)C#N.[cH]12[cH]3[Fe]4567892([cH]1[c]6(C[N+](C)(C)C)[cH]37)[cH]1[cH]8[cH]9[cH]4[cH]51.C[N+](C)(C)C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Structural Studies of Bis-Catecholate, Bis-Dithiocatecholate, and Tetraalkoxy Diborane(4) Compounds
• Authors of publication: William Clegg; Mark R. J. Elsegood; Fiona J. Lawlor; Nicholas C. Norman; Nigel L. Pickett; Edward G. Robins; Andrew J. Scott; Paul Nguyen; Nicholas J. Taylor; Todd B. Marder
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5289 - 5293
• a: 12.804 ± 0.001 Å
• b: 10.036 ± 0.001 Å
• c: 15.971 ± 0.002 Å
• α: 90°
• β: 109.81 ± 0.01°
• γ: 90°
• Cell volume: 1930.8 ± 0.4 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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 significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0328
• Goodness-of-fit parameter for significantly intense reflections: 1.0486
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No