Information card for entry 4347525

Structure parameters

• Formula: C61.5 H73 B2 Co2 N7 O13
• Calculated formula: C61.5 H71 B2 Co2 N7 O13
• SMILES: [Co]12345[O]6[Co]789%10[O]1c1c%11C=[N]4O[B]4(O[N]3=Cc3cc(cc(c63)C=[N]8O[B](O[N]9=Cc1cc(c%11)C(C)(C)C)(O[N]%10=Cc1cc(cc(C=[N]5O4)c1[O]27)C(C)(C)C)c1ccc(cc1)C(=O)[O-])C(C)(C)C)c1ccc(cc1)C(=O)[O-].[N+](CC)(CC)(CC)CC.c1(ccccc1)C
• Title of publication: Carboxylic Acid Functionalized Clathrochelate Complexes: Large, Robust, and Easy-to-Access Metalloligands.
• Authors of publication: Marmier, Mathieu; Wise, Matthew D.; Holstein, Julian J.; Pattison, Philip; Schenk, Kurt; Solari, Euro; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 4006 - 4015
• a: 16.359 ± 0.002 Å
• b: 16.504 ± 0.002 Å
• c: 32.228 ± 0.006 Å
• α: 79.278 ± 0.012°
• β: 77.959 ± 0.013°
• γ: 62.972 ± 0.011°
• Cell volume: 7539 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2407
• Weighted residual factors for all reflections included in the refinement: 0.2661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No