Information card for entry 4109116

Structure parameters

• Common name: KS-108-03
• Formula: C44 H39 B4 Cl2 Co2 F16 N9 O4
• Calculated formula: C42 H36 Cl2 Co2 N8 O4
• SMILES: c1[n]2c(C[N]34Cc5[n](cccc5)[Co]524([n]2ccccc2C3)Oc2c(O5)c(c3O[Co]456([n]7ccccc7C[N]6(Cc6[n]4cccc6)Cc4[n]5cccc4)Oc3c2Cl)Cl)ccc1
• Title of publication: Synthesis, Structure, and Magnetic Properties of Valence Ambiguous Dinuclear Antiferromagnetically Coupled Cobalt and Ferromagnetically Coupled Iron Complexes Containing the Chloranilate(2-) and the Significantly Stronger Coupling Chloranilate(.3-) Radical Trianion
• Authors of publication: Kil Sik Min; Antonio G. DiPasquale; James A. Golen; Arnold L. Rheingold; Joel S. Miller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2360 - 2368
• a: 9.005 ± 0.002 Å
• b: 10.239 ± 0.002 Å
• c: 14.93 ± 0.004 Å
• α: 88.531 ± 0.004°
• β: 79.184 ± 0.004°
• γ: 77.1 ± 0.004°
• Cell volume: 1317.8 ± 0.5 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No