Information card for entry 1513709

Structure parameters

• Common name: holkc16
• Formula: C49 H78 Fe K N2 O3
• Calculated formula: C49 H78 Fe K N2 O3
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[O]([K]([O](CC)CC)[O](CC)CC)c1ccccc1
• Title of publication: Multimetallic Cooperativity in Activation of Dinitrogen at Iron-Potassium Sites.
• Authors of publication: Chiang, Karen P.; Bellows, Sarina M.; Brennessel, William W.; Holland, Patrick L.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 267
• a: 12.5266 ± 0.0011 Å
• b: 15.2138 ± 0.0013 Å
• c: 25.537 ± 0.002 Å
• α: 90°
• β: 92.315 ± 0.002°
• γ: 90°
• Cell volume: 4862.8 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No