Information card for entry 8000139

Structure parameters

• Formula: C28 H28 Fe N6 S2
• Calculated formula: C24.8889 H24.4444 Fe0.888889 N5.33333 S1.77778
• Title of publication: Novel 2D Interpenetrated Structure and Occurrence of the Spin-crossover Phenomena of Assembled Complexes, Fe(NCX)2(bpp)2 (X = S, Se, BH3; bpp = 1,3-Bis(4-pyridyl)propane)
• Authors of publication: Atsuchi, Masaki; Higashikawa, Hiroyuki; Yoshida, Yusuke; Nakashima, Satoru; Inoue, Katsuya
• Journal of publication: Chemistry Letters
• Year of publication: 2007
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1064
• a: 18.782 ± 0.003 Å
• b: 16.57 ± 0.002 Å
• c: 20.709 ± 0.003 Å
• α: 90°
• β: 114.562 ± 0.002°
• γ: 90°
• Cell volume: 5861.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No