Information card for entry 7014396

Structure parameters

• Formula: C108 H84 B2 Co2 N14 Ni O4 S4
• Calculated formula: C108 H84 B2 Co2 N14 Ni O4 S4
• SMILES: [BH]12n3[n]([Co]4([n]5n1c(cc5c1ccccc1)c1ccccc1)([n]1n2c(cc1c1ccccc1)c1ccccc1)([n]1ccc(C2=CS[Ni]5(S2)SC=C(S5)c2cc[n](cc2)[Co]256([n]7n([BH](n8[n]2c(c2ccccc2)cc8c2ccccc2)n2[n]5c(c5ccccc5)cc2c2ccccc2)c(cc7c2ccccc2)c2ccccc2)[O]=C(O6)C)cc1)[O]=C(O4)C)c(c1ccccc1)cc3c1ccccc1
• Title of publication: Structures and physical properties of oligomeric and polymeric metal complexes based on bis(pyridyl)-substituted TTF ligands and an inorganic analogue.
• Authors of publication: Wang, Ru; Kang, Ling-Chen; Xiong, Jing; Dou, Xiao-Wei; Chen, Xiao-Yu; Zuo, Jing-Lin; You, Xiao-Zeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 919 - 926
• a: 10.3052 ± 0.0008 Å
• b: 25.198 ± 0.002 Å
• c: 20.1921 ± 0.0013 Å
• α: 90°
• β: 117.57 ± 0.003°
• γ: 90°
• Cell volume: 4647.9 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No