Information card for entry 7006755

Structure parameters

• Formula: C69 H96 B Fe2 N8 O2.5 S2
• Calculated formula: C69 H96 B Fe2 N8 O2.5 S2
• 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: 14.568 ± 0.003 Å
• b: 16.775 ± 0.003 Å
• c: 17.512 ± 0.004 Å
• α: 113.66 ± 0.03°
• β: 110.39 ± 0.03°
• γ: 95.1 ± 0.03°
• Cell volume: 3541 ± 2 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: 0.1371
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No