Information card for entry 4100874

Structure parameters

• Formula: C105 H71 Cl8 Fe N2 Na O10
• Calculated formula: C101 H63 Fe N2 Na O10
• SMILES: [Fe]123456[Na]7([O]=C(OC)c8[n]7cc(C#Cc7c(C#Cc9ccc([n]6c9)C(=O)[O]1C)cc1C6c9ccccc9C(c9c6cccc9)c1c7)cc8)(OC(=[O]2)C12c6ccccc6C(c6c1cccc6)c1c2cccc1)([O]=C(O3)C12c3ccccc3C(c3c1cccc3)c1c2cccc1)[O]4C(=[O]5)C12c3ccccc3C(c3c1cccc3)c1c2cccc1
• Title of publication: Iron substitution for sodium in a carboxylate-bridged, heterodinuclear sodium−iron complex
• Authors of publication: Kodanko, Jeremy J.; Xu, Dong; Song, Datong; Lippard, Stephen J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 46
• Pages of publication: 16004 - 16005
• a: 16.5031 ± 0.0007 Å
• b: 16.7301 ± 0.0007 Å
• c: 17.3222 ± 0.0008 Å
• α: 76.098 ± 0.001°
• β: 72.453 ± 0.001°
• γ: 76.436 ± 0.001°
• Cell volume: 4358.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No