Information card for entry 1516279

Structure parameters

• Formula: C116 H133.5 Cl2 Fe2 N0.5 O4 P4 S3
• Calculated formula: C116 H133.5 Cl2 Fe2 N0.5 O4 P4 S3
• SMILES: [Fe]1234(P5SP6SP5P([Fe]5789([c]%10([c]9([c]8([c]7([c]5%10c5ccc(cc5)CCCC)c5ccc(cc5)CCCC)c5ccc(cc5)CCCC)c5ccc(cc5)CCCC)c5ccc(cc5)CCCC)(C#[O])C#[O])S6)([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].N#CC.ClCCl
• 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: 18.6002 ± 0.0004 Å
• b: 19.1311 ± 0.0002 Å
• c: 30.2819 ± 0.0005 Å
• α: 89.89 ± 0.001°
• β: 88.546 ± 0.002°
• γ: 84.899 ± 0.001°
• Cell volume: 10729.4 ± 0.3 ų
• Cell temperature: 123 ± 0.2 K
• Ambient diffraction temperature: 123 ± 0.2 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: 0.082
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No