Information card for entry 1576539

Structure parameters

• Formula: C104 H134 Cl12 Cu2 N6 O4
• Calculated formula: C104 H134 Cl12 Cu2 N6 O4
• Title of publication: Experimental and theoretical investigations on transition metal and lanthanide containing molecular magnets
• Authors of publication: Hornig, David
• Journal of publication: Dissertation Friedrich Schiller University Jena
• Year of publication: 2015
• Journal volume: 2015
• Pages of publication: 1 - 183
• a: 12.3077 ± 0.0005 Å
• b: 17.8055 ± 0.0007 Å
• c: 25.9654 ± 0.0009 Å
• α: 90°
• β: 92.768 ± 0.002°
• γ: 90°
• Cell volume: 5683.5 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2364
• Weighted residual factors for all reflections included in the refinement: 0.2473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No