Information card for entry 7026488

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: The photo-induced commensurate modulated structure in site-selective spin crossover complex trans-[Fe(abpt)(2)(NCS)(2)].
• Authors of publication: Shih, Che-Hsiu; Sheu, Chou-Fu; Kato, Kenichi; Sugimoto, Kunihisa; Kim, Jungeun; Wang, Yu; Takata, Masaki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 41
• Pages of publication: 9794 - 9800
• a: 16.2889 ± 0.0006 Å
• b: 17.4278 ± 0.0006 Å
• c: 9.6949 ± 0.0007 Å
• α: 90°
• β: 91.0992 ± 0.0011°
• γ: 90°
• Cell volume: 2751.7 ± 0.2 ų
• Cell temperature: 25 ± 2 K
• Ambient diffraction temperature: 25 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.4959 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No