Information card for entry 7107771

Structure parameters

• Common name: Fe(abpt)2(NCS)2
• Formula: C26 H20 Fe N14 S2
• Calculated formula: C26 H20 Fe N14 S2
• Title of publication: A long-lived photo-induced metastable state of linkage isomerization accompanied with a spin transition
• Authors of publication: Chou-Fu Sheu; Che-Hsiu Shih; Kunihisa Sugimoto; Bing-Ming Cheng; Masaki Takata; Yu Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5715
• a: 10.721 ± 0.00019 Å
• b: 15.8909 ± 0.00019 Å
• c: 17.1861 ± 0.0007 Å
• α: 90 ± 0.001°
• β: 106.019 ± 0.0007°
• γ: 90 ± 0.001°
• Cell volume: 2814.24 ± 0.13 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.49812 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No