Information card for entry 4101757

Structure parameters

• Formula: C116 H202 B2 Fe2 O6 P6
• Calculated formula: C116 H202 B2 Fe2 O6 P6
• SMILES: [B]12(c3ccccc3)C[P]([Fe]3([O]=C4C(=[O][Fe]56(O4)([P](C[B](c4ccccc4)(C[P]5(CC4CCCCC4)CC4CCCCC4)C[P]6(CC4CCCCC4)CC4CCCCC4)(CC4CCCCC4)CC4CCCCC4)C#[O])O3)([P](C1)(CC1CCCCC1)CC1CCCCC1)([P](C2)(CC1CCCCC1)CC1CCCCC1)C#[O])(CC1CCCCC1)CC1CCCCC1.CCCCC.CCCCC
• Title of publication: Fe(I)-mediated reductive cleavage and coupling of CO(2): an Fe(II)(mu-O, mu-CO)Fe(II) core.
• Authors of publication: Lu, Connie C.; Saouma, Caroline T.; Day, Michael W.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Journal issue: 1
• Pages of publication: 4 - 5
• a: 13.6402 ± 0.0008 Å
• b: 14.6845 ± 0.0009 Å
• c: 16.7752 ± 0.001 Å
• α: 71.35 ± 0.003°
• β: 89.149 ± 0.003°
• γ: 62.553 ± 0.003°
• Cell volume: 2789.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1128
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No