Information card for entry 7110341

Structure parameters

• Formula: C36 H25 Cu2 Fe3 N O9 P2 S
• Calculated formula: C36 H25 Cu2 Fe3 N O9 P2 S
• SMILES: C([Fe]12345(C#[O])C(=O)[Cu]67892C(=O)[Fe]237(C#[O])(C#[O])[Fe]4(C#[O])(C#[O])(C#[O])[S]592[Cu]16([N]#CC)[P](c1ccccc1)(c1ccccc1)C[P]8(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: 11.4929 ± 0.0006 Å
• b: 12.3565 ± 0.0006 Å
• c: 15.8187 ± 0.0008 Å
• α: 67.924 ± 0.001°
• β: 73.606 ± 0.001°
• γ: 77.975 ± 0.001°
• Cell volume: 1983.86 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.621
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No