Information card for entry 7006754

Structure parameters

• Formula: C70 H96 B Mn2 N9 O2 S2
• Calculated formula: C70 H96 B Mn2 N9 O2 S2
• SMILES: [Mn]12345[S]6[Mn]789([S]1c1c%10C[N]4(CC[N]3(CC[N]2(Cc2c6c(cc(c2)C(C)(C)C)C[N]9(CC[N]8(CC[N]7(Cc1cc(c%10)C(C)(C)C)C)C)C)C)C)C)[O]=C(O5)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC
• Title of publication: Preparation and characterization of Cr(III), Mn(II), Fe(II), Co(II) and Ni(II) complexes of a hexaazadithiophenolate macrocycle.
• Authors of publication: Journaux, Yves; Glaser, Thorsten; Steinfeld, Gunther; Lozan, Vasile; Kersting, Berthold
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 14
• Pages of publication: 1738 - 1748
• a: 14.555 ± 0.003 Å
• b: 16.707 ± 0.003 Å
• c: 17.295 ± 0.003 Å
• α: 113.54 ± 0.03°
• β: 110.66 ± 0.03°
• γ: 94.92 ± 0.03°
• Cell volume: 3479.5 ± 1.9 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No