Information card for entry 7040387

Structure parameters

• Formula: C68 H54 Cl4 Fe2 N20 O17
• Calculated formula: C68 H54 Cl4 Fe2 N20 O17
• Title of publication: Designed intramolecular blocking of the spin crossover of an Fe(ii) complex.
• Authors of publication: Bartual-Murgui, C; Vela, S.; Roubeau, O.; Aromí, G
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14058 - 14062
• a: 20.841 ± 0.003 Å
• b: 8.535 ± 0.001 Å
• c: 39.946 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7105.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No