Information card for entry 4125986

Structure parameters

• Formula: C24 H36 Cl2 Fe N12 O8
• Calculated formula: C24 H36 Cl2 Fe N12 O8
• SMILES: C1CN2C3C4=[N](CCN4CC2)[Fe]24([N]1=3)([N]1CCN3C=1C1=[N]4CCN1CC3)[N]1CCN3C=1C1=[N]2CCN1CC3.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes.
• Authors of publication: Phan, Hoa; Hrudka, Jeremy J.; Igimbayeva, Dilyara; Lawson Daku, Latévi M; Shatruk, Michael
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 18
• Pages of publication: 6437 - 6447
• a: 23.916 ± 0.005 Å
• b: 10.099 ± 0.002 Å
• c: 16.81 ± 0.004 Å
• α: 90°
• β: 131.277 ± 0.002°
• γ: 90°
• Cell volume: 3051.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No