Information card for entry 1558099

Structure parameters

• Formula: C43 H82 Co Li N2 O7 P4
• Calculated formula: C43 H82 Co Li N2 O7 P4
• SMILES: [Co]123456(P7P1P(P27)C(C)(C)C)[c]1([c]4(C(C)(C)C)[cH]5[c]3(C(C)(C)C)[cH]61)C(C)(C)C.[O]12CC[N]34CCOCCOCC[N]56CC[O]7CC[O](CC3)[Li]2467[O](CC1)CC5.O1CCCC1
• Title of publication: Transformations of the cyclo-P4 ligand in [Cp′′′Co(η4-P4)]
• Authors of publication: Piesch, Martin; Seidl, Michael; Scheer, Manfred
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 26
• Pages of publication: 6745 - 6751
• a: 17.8715 ± 0.0003 Å
• b: 22.5218 ± 0.0004 Å
• c: 24.946 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10040.7 ± 0.3 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No