Information card for entry 1518253

Structure parameters

• Formula: C31 H44 B2 Fe N8 O9
• Calculated formula: C31 H44 B2 Fe N8 O9
• SMILES: [Fe]12345[N]6O[B]7(c8cnccc8)O[N]2=C2C(CCCC2)=[N]3O[B](O[N]1=C1C=6CCCC1)(O[N]5=C1C(CCCC1)=[N]4O7)c1cnccc1.OC.OC.OC
• Title of publication: Large, heterometallic coordination cages based on ditopic metallo-ligands with 3-pyridyl donor groups
• Authors of publication: Wise, Matthew D.; Holstein, Julian J.; Pattison, Philip; Besnard, Celine; Solari, Euro; Scopelliti, Rosario; Bricogne, Gerard; Severin, Kay
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1004
• a: 10.435 ± 0.007 Å
• b: 12.522 ± 0.006 Å
• c: 14.568 ± 0.008 Å
• α: 110.05 ± 0.02°
• β: 98.25 ± 0.03°
• γ: 92.93 ± 0.04°
• Cell volume: 1759.4 ± 1.8 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No