Information card for entry 7119814

Structure parameters

• Formula: C43 H61 Co I6 N9 O4
• Calculated formula: C43 H61 Co I6 N9 O4
• SMILES: c1cc(c[n]2[Co]3456[N](=Cc12)C1CC([N]3=Cc2ccc(c[n]62)C(=O)NC(C)(C)C)CC([N]5=Cc2[n]4cc(cc2)C(=O)NC(C)(C)C)C1)C(=O)NC(C)(C)C.O(CC)CC.[I-](I)I.[I-](I)I
• 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: 23.889 ± 0.002 Å
• b: 17.3157 ± 0.0015 Å
• c: 13.5491 ± 0.0013 Å
• α: 90°
• β: 95.028 ± 0.003°
• γ: 90°
• Cell volume: 5583.1 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No