Information card for entry 7023196

Structure parameters

• Formula: C54 H108 Fe N9 O0.42 S6
• Calculated formula: C54 H108 Fe N9 O0.42 S6
• Title of publication: Synthesis, structure and light scattering properties of tetraalkylammonium metal isothiocyanate salts.
• Authors of publication: Savard, Didier; Leznoff, Daniel B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 42
• Pages of publication: 14982 - 14991
• a: 24.1615 ± 0.0002 Å
• b: 24.1615 ± 0.0002 Å
• c: 24.1615 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14105 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for all reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections included in the refinement: 0.0322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No