Information card for entry 4124573

Structure parameters

• Chemical name: [MgFp2(THF)]2
• Formula: C36 H36 Fe4 Mg2 O10
• Calculated formula: C36 H36 Fe4 Mg2 O10
• SMILES: C1[Fe]2345([cH]6[cH]5[cH]4[cH]3[cH]26)(C#[O])[Mg]([O]#C[Fe]2345(C#[O])([cH]6[cH]5[cH]4[cH]3[cH]26)[Mg]([O]#1)([O]1CCCC1)[Fe]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15)([O]1CCCC1)[Fe]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: Probing the Limits of Alkaline Earth-Transition Metal Bonding: An Experimental and Computational Study.
• Authors of publication: Blake, Matthew P.; Kaltsoyannis, Nikolas; Mountford, Philip
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 38
• Pages of publication: 12352 - 12368
• a: 8.5207 ± 0.0002 Å
• b: 9.3411 ± 0.0002 Å
• c: 12.5358 ± 0.0003 Å
• α: 100.109 ± 0.0011°
• β: 108.543 ± 0.0011°
• γ: 104.931 ± 0.0009°
• Cell volume: 877.18 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for all reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0236
• Weighted residual factors for all reflections included in the refinement: 0.0233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No