Information card for entry 8000090

Structure parameters

• Formula: C33 H28 Cl2 Fe N7 S3
• Calculated formula: C38 H32 Cl4 Fe N6 S2
• Title of publication: Occurrence of the Spin-crossover Phenomenon of Assembled Complexes, Fe(NCX)2(bpa)2 (X = S, BH3; bpa = 1,2-Bis(4-pyridyl)ethane) by Enclathrating Organic Guest Molecule
• Authors of publication: Morita, Takaki; Nakashima, Satoru; Yamada, Koji; Inoue, Katsuya
• Journal of publication: Chemistry Letters
• Year of publication: 2006
• Journal volume: 35
• Journal issue: 9
• Pages of publication: 1042
• a: 20.468 ± 0.004 Å
• b: 9.8853 ± 0.0019 Å
• c: 20.399 ± 0.004 Å
• α: 90°
• β: 101.634 ± 0.004°
• γ: 90°
• Cell volume: 4042.6 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.698
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No