Information card for entry 4338199

Structure parameters

• Formula: C42 H54 Fe N7
• Calculated formula: C36 H48 Fe N7
• SMILES: N12Cc3n4c(cc3)C=[N]([Fe]354(n4c(C1)ccc4C=[N]3C1CCCCC1)n1c(C2)ccc1C=[N]5C1CCCCC1)C1CCCCC1
• 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: 13.4323 ± 0.0005 Å
• b: 13.4323 ± 0.0005 Å
• c: 11.6144 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1814.8 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No