Information card for entry 4515964

Structure parameters

• Formula: C48 H66 B Cl Co N6 O7
• Calculated formula: C48 H66 B Cl Co N6 O7
• SMILES: [Co]12345[N](O[B](O[N]2=C(C)c2[n]3cccc2)(O[N]4=C(C)c2[n]5cccc2)[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C)C2)C)=C(C)c2[n]1cccc2.Cl(=O)(=O)(=O)[O-]
• Title of publication: Very Large Magnetic Anisotropy of Cage Cobalt(II) Complexes with a Rigid Cholesteryl Substituent from Paramagnetic NMR Spectroscopy.
• Authors of publication: Pavlov, Alexander A.; Savkina, Svetlana A.; Belov, Alexander S.; Voloshin, Yan Z.; Nelyubina, Yulia V.; Novikov, Valentin V.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 4941 - 4946
• a: 10.867 ± 0.0014 Å
• b: 10.9382 ± 0.0014 Å
• c: 22.644 ± 0.003 Å
• α: 90.95 ± 0.003°
• β: 103.366 ± 0.003°
• γ: 116.98 ± 0.003°
• Cell volume: 2310.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No