Information card for entry 4347517

Structure parameters

• Formula: C40 H58 B2 Fe N6 O14 S4
• Calculated formula: C40 H58 B2 Fe N6 O14 S4
• 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: 12.1065 ± 0.0011 Å
• b: 12.717 ± 0.001 Å
• c: 16.224 ± 0.002 Å
• α: 79.35 ± 0.011°
• β: 89.029 ± 0.01°
• γ: 78.237 ± 0.006°
• Cell volume: 2402.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.1072
• Weighted residual factors for significantly intense reflections: 0.2666
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No