Information card for entry 7107773

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: 10.6715 ± 0.0006 Å
• b: 15.8611 ± 0.0002 Å
• c: 17.1977 ± 0.0006 Å
• α: 90°
• β: 106.252 ± 0.004°
• γ: 90°
• Cell volume: 2794.6 ± 0.2 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: 0.0612
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.4959 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No