Information card for entry 8102246

Structure parameters

• Formula: C18 H10 Fe4 O12 S3
• Calculated formula: C18 H10 Fe4 O12 S3
• SMILES: C([Fe]12(C#[O])(C#[O])[Fe](C#[O])(C#[O])(C#[O])(S31[Fe]1(C#[O])(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[S]1CC=C)[S]2CC=C)#[O]
• Title of publication: Crystal structure of µ4-sulfido-bis(µ2-thioallyl)-tetrakis-(tricarbonyliron), [Fe2(CO)6SC3H5]2S
• Authors of publication: Xiaoniu Fang; Ronghua Hu; Ping Hu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 3
• Pages of publication: 194
• a: 8.8997 ± 0.0012 Å
• b: 16.722 ± 0.002 Å
• c: 18.572 ± 0.003 Å
• α: 89.007 ± 0.002°
• β: 87.21 ± 0.002°
• γ: 86.48 ± 0.002°
• Cell volume: 2755.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No