Information card for entry 4328340

Structure parameters

• Formula: C12 H18 B2 F4 Fe N6 O4
• Calculated formula: C12 H18 B2 F4 Fe N6 O4
• SMILES: [B]1(F)(F)O[N]2[Fe]34([N](=C(C(C)=[N]4O[B](F)(F)O[N]3=C(C=2C)C)C)O1)([N]#CC)[N]#CC
• Title of publication: Fe4 Cluster and a Buckled Macrocycle Complex from the Reduction of [(dmgBF2)2Fe(L)2] (L = MeCN,tBuiNC)
• Authors of publication: Michael J. Rose; Jay R. Winkler; Harry B. Gray
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1980 - 1982
• a: 8.6038 ± 0.0004 Å
• b: 11.6895 ± 0.0006 Å
• c: 9.4407 ± 0.0004 Å
• α: 90°
• β: 112.894 ± 0.002°
• γ: 90°
• Cell volume: 874.7 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No