Information card for entry 7114824

Structure parameters

• Formula: C24 H24 Cl4 Fe S16
• Calculated formula: C24 H24 Cl4 Fe S16
• SMILES: [Fe](Cl)(Cl)(Cl)[Cl-].S1CCCSC1=C1SC2SC(=C3SCCCS3)SC=2S1.S1CCCSC1=C1SC2SC(SC=2S1)=C1SCCCS1
• 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: 12.452 ± 0.007 Å
• b: 38.72 ± 0.01 Å
• c: 7.731 ± 0.004 Å
• α: 90°
• β: 91.17 ± 0.04°
• γ: 90°
• Cell volume: 3727 ± 3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections: 2.289
• Goodness-of-fit parameter for all reflections included in the refinement: 2.29
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoK?a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No