Information card for entry 7119813

Structure parameters

• Formula: C111 H111 B3 Co N9 Na O4
• Calculated formula: C111 H111 B3 Co N9 Na O3.9999
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C2CC3CC1[N]1=Cc4[n]5cc(cc4)C(=[O][Na]4([OH2])[O]=C(c6ccc7C=[N]3[Co]315([N]2=Cc1ccc(C(=[O]4)NC(C)(C)C)c[n]31)[n]7c6)NC(C)(C)C)NC(C)(C)C.c1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Toward steric control of guest binding modality: a cationic Co(ii) complex exhibiting cation binding and zero-field relaxation.
• Authors of publication: Ozumerzifon, Tarik J.; Bhowmick, Indrani; Spaller, William C.; Rappé, Anthony K; Shores, Matthew P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 30
• Pages of publication: 4211 - 4214
• a: 23.7294 ± 0.0015 Å
• b: 23.7294 ± 0.0015 Å
• c: 34.604 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16874 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No