Information card for entry 4114573

Structure parameters

• Common name: Fe(phen)2(NCS)2
• Formula: C13 H8 Fe0.5 N3 S
• Calculated formula: C13 H8 Fe0.5 N3 S
• Title of publication: Structural Characterization of a Photoinduced Molecular Switch
• Authors of publication: Mathieu Marchivie; Philippe Guionneau; Judith A. K. Howard; Guillaume Chastanet; Jean-François Létard; Andres E. Goeta; Daniel Chasseau
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 194 - 195
• a: 12.781 ± 0.005 Å
• b: 10.073 ± 0.004 Å
• c: 17.227 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2217.9 ± 1.5 ų
• Cell temperature: 30 ± 2 K
• Ambient diffraction temperature: 30 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No