Information card for entry 4347174

Structure parameters

• Formula: C58 H82 Fe2 N6 Na2
• Calculated formula: C58 H82 Fe2 N6 Na2
• SMILES: [Na+].[Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[N]#[N][Fe]1N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.[Na+]
• Title of publication: Alkali Metal Variation and Twisting of the FeNNFe Core in Bridging Diiron Dinitrogen Complexes.
• Authors of publication: McWilliams, Sean F.; Rodgers, Kenton R.; Lukat-Rodgers, Gudrun; Mercado, Brandon Q.; Grubel, Katarzyna; Holland, Patrick L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 2960 - 2968
• a: 11.5403 ± 0.0002 Å
• b: 13.3443 ± 0.0002 Å
• c: 18.4371 ± 0.0013 Å
• α: 87.308 ± 0.006°
• β: 88.635 ± 0.006°
• γ: 86.24 ± 0.006°
• Cell volume: 2829.4 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No