Information card for entry 7110029

Structure parameters

• Formula: C19.25 H17 Fe N14 O1.25
• Calculated formula: C19.25 H17 Fe N14 O1.25
• Title of publication: Room temperature switching of a neutral molecular iron(II) complex
• Authors of publication: Bernhard Schafer; Cyril Rajnak; Ivan Salitros; Olaf Fuhr; David Klar; Carolin Schmitz-Antoniak; Eugen Weschke; Heiko Wende; Mario Ruben
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10986
• a: 23.896 ± 0.006 Å
• b: 14.9259 ± 0.0019 Å
• c: 15.619 ± 0.005 Å
• α: 90°
• β: 129.108 ± 0.015°
• γ: 90°
• Cell volume: 4323 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No