Information card for entry 4338202

Structure parameters

• Formula: C40 H59 Fe N7 O2
• Calculated formula: C40 H59 Fe N7 O2
• SMILES: [Fe]123(O)[N](Cc4n1c(cc4)/C=N/C1CCCCC1)(Cc1[n]2c(cc1)=CNC1CCCCC1)Cc1[n]3c(cc1)=CNC1CCCCC1.O1CCCC1
• Title of publication: Isolation of Iron(II) Aqua and Hydroxyl Complexes Featuring a Tripodal H-bond Donor and Acceptor Ligand.
• Authors of publication: Matson, Ellen M.; Bertke, Jeffrey A.; Fout, Alison R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4450 - 4458
• a: 9.764 ± 0.003 Å
• b: 9.222 ± 0.003 Å
• c: 42.281 ± 0.012 Å
• α: 90°
• β: 90.254 ± 0.007°
• γ: 90°
• Cell volume: 3807 ± 2 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 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: 0.0508
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No