Information card for entry 4343069

Structure parameters

• Formula: C62 H86 B Co N2 Na O10.5 P3
• Calculated formula: C62 H86 B Co N2 Na O10.5 P3
• SMILES: O1CCCC1.[N](#N)[Co]123[P](C(C)C)(C(C)C)c4ccccc4[B]3(c3ccccc3[P]2(C(C)C)C(C)C)c2ccccc2[P]1(C(C)C)C(C)C.[O]12CC[O]3CC[O]4[Na]56713([O]1CC[O]5CC[O]6CC[O]7CC1)[O](CC4)CC2.O1CCCC1.CCOCC
• Title of publication: Evaluating Molecular Cobalt Complexes for the Conversion of N2 to NH3.
• Authors of publication: Del Castillo, Trevor J.; Thompson, Niklas B.; Suess, Daniel L. M.; Ung, Gaël; Peters, Jonas C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9256 - 9262
• a: 10.8142 ± 0.0005 Å
• b: 27.5046 ± 0.0013 Å
• c: 22.366 ± 0.001 Å
• α: 90°
• β: 91.141 ± 0.002°
• γ: 90°
• Cell volume: 6651.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0999
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No