Information card for entry 7114825

Structure parameters

• Formula: C42 H41 Cl5 Fe S24
• Calculated formula: C42 H41 Cl5 Fe S24
• SMILES: [Fe](Cl)(Cl)(Cl)[Cl-].Clc1ccccc1.S1CCCSC1=C1SC2SC(=C3SCCCS3)SC=2S1.S1CCCSC1=C1SC2SC(=C3SCCCS3)SC=2S1.S1CCCSC1=C1SC2SC(=C3SCCCS3)SC=2S1
• Title of publication: The crystal structure and physical properties of β-(BDA-TTP)2FeCl4 [BDA-TTP = 2,5-bis(1,3-dithian-2-ylidene)-1,3,4,6-tetrathiapentalene]
• Authors of publication: Yamada, Jun-ichi; Toita, Takashi; Akutsu, Hiroki; Nakatsuji, Shin’ichi; Nishikawa, Hiroyuki; Ikemoto, Isao; Kikuchi, Koichi
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 2538
• a: 9.78 ± 0.003 Å
• b: 35.61 ± 0.03 Å
• c: 8.843 ± 0.003 Å
• α: 90°
• β: 92.05 ± 0.03°
• γ: 90°
• Cell volume: 3078 ± 3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections: 5.196
• Goodness-of-fit parameter for all reflections included in the refinement: 5.2
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoK?a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No