Information card for entry 4070961

Structure parameters

• Formula: C46 H64 Cl2 Fe2 N6
• Calculated formula: C46 H64 Cl2 Fe2 N6
• SMILES: c1(c(cccc1C(C)C)C(C)C)[N]1[Fe]23([N](CC[N]43[Fe]3(Cl)([N](c5c(cccc5C(C)C)C(C)C)=C4c4ccccc4)[N]2(CC[N]3(C)C)C=1c1ccccc1)(C)C)Cl
• Title of publication: Neutral and Cationic Paramagnetic Amino-amidinate Iron(II) Complexes:19F NMR Evidence for Interactions with Weakly Coordinating Anions
• Authors of publication: Sciarone, Timo J. J.; Nijhuis, Christian A.; Meetsma, Auke; Hessen, Bart
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 2058
• a: 14.889 ± 0.002 Å
• b: 9.889 ± 0.001 Å
• c: 16.661 ± 0.001 Å
• α: 90°
• β: 116.03 ± 0.01°
• γ: 90°
• Cell volume: 2204.3 ± 0.4 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No