Information card for entry 7110342

Structure parameters

• Formula: C35 H24 Cu2 Fe3 O9 P2 S
• Calculated formula: C35 H24 Cu2 Fe3 O9 P2 S
• SMILES: C([Fe]1234(C#[O])C(=O)[Cu]567893C(=O)[Fe]3%10%1116(C#[O])C(=O)[Cu]18%10([C]5([Fe]2731(C#[O])(C#[O])[S]4%11)=O)[P](CC[P]9(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)#[O]
• Title of publication: Vapochemically and mechanochemically reversible polymerization/depolymerization of S-Fe-Cu carbonyl clusters
• Authors of publication: Chien-Nan Lin; Wei-Ting Jhu; Minghuey Shieh
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1134
• a: 13.1357 ± 0.0002 Å
• b: 13.7196 ± 0.0002 Å
• c: 20.6528 ± 0.0004 Å
• α: 97.81 ± 0.001°
• β: 90.021 ± 0.001°
• γ: 91.115 ± 0.001°
• Cell volume: 3686.74 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.2603
• Weighted residual factors for all reflections included in the refinement: 0.2717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No