Information card for entry 7015040

Structure parameters

• Formula: C14 H6 As2 Fe4 O12 Se2
• Calculated formula: C14 H6 As2 Fe4 O12 Se2
• SMILES: [Se]12[Fe]3([Se]4[Fe]5([As]3([Fe]2([As]5([Fe]14(C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Dimerization of pentanuclear clusters [Fe(3)Q(AsMe)(CO)(9)] (Q = Se, Te) as a conversion pathway to novel cubane-like aggregates.
• Authors of publication: Pushkarevsky, Nikolay A.; Konchenko, Sergey N.; Zabel, Manfred; Bodensteiner, Michael; Scheer, Manfred
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 2067 - 2074
• a: 8.5776 ± 0.0002 Å
• b: 29.8122 ± 0.0004 Å
• c: 9.6766 ± 0.0002 Å
• α: 90°
• β: 107.589 ± 0.002°
• γ: 90°
• Cell volume: 2358.79 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No