Information card for entry 7113441

Structure parameters

• Formula: C30.5 H22 Fe N6 O0.5 S6
• Calculated formula: C30.5 H20 Fe N6 O0.5 S6
• Title of publication: An abrupt spin transition based on short S⋯S contacts in a novel Fe(II) complex whose ligand contains a 1,3-dithiole ring
• Authors of publication: Takahashi, Kazuyuki; Kawakami, Tomoko; Gu, Zhong-ze; Einaga, Yasuaki; Fujishima, Akira; Sato, Osamu
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 18
• Pages of publication: 2374 - 2375
• a: 10.7461 ± 0.0007 Å
• b: 19.931 ± 0.002 Å
• c: 15.203 ± 0.001 Å
• α: 90°
• β: 104.661 ± 0.003°
• γ: 90°
• Cell volume: 3150.2 ± 0.4 ų
• Cell temperature: 160.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104809
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No