Information card for entry 1516280

Structure parameters

• Formula: C114 H130 Fe2 O4 P4 Se3
• Calculated formula: C114 H130 Fe2 O4 P4 Se3
• SMILES: [Se]1P([Fe]2345([c]6([c]5([c]4([c]3([c]26c2ccc(cc2)CCCC)c2ccc(cc2)CCCC)c2ccc(cc2)CCCC)c2ccc(cc2)CCCC)c2ccc(cc2)CCCC)(C#[O])C#[O])P2[Se]P1[Se]P2[Fe]1234([c]5([c]1([c]2([c]3([c]45c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)(C#[O])C#[O]
• Title of publication: Activation of group 15 based cage compounds by [CpBIGFe(CO)2] radicals
• Authors of publication: Heinl, Sebastian; Scheer, Manfred
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 3221
• a: 13.6386 ± 0.0005 Å
• b: 16.2697 ± 0.0005 Å
• c: 23.7755 ± 0.0009 Å
• α: 77.294 ± 0.003°
• β: 86.087 ± 0.003°
• γ: 85.081 ± 0.003°
• Cell volume: 5120.9 ± 0.3 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1485
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No