Information card for entry 1514470

Structure parameters

• Formula: C42 H48 B2 Fe N8 O6
• Calculated formula: C42 H48 B2 Fe N8 O6
• SMILES: [Fe]12345[N]6O[B]7(O[N]1=C1C(=[N]5O[B](O[N]2=C2C=6CCCC2)(O[N]3=C2C(=[N]4O7)CCCC2)c2ccncc2)CCCC1)c1ccncc1.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Clathrochelate-based bipyridyl ligands of nanoscale dimensions: easy-to-access building blocks for supramolecular chemistry
• Authors of publication: Wise, Matthew D.; Ruggi, Albert; Pascu, Mirela; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1658
• a: 23.705 ± 0.005 Å
• b: 9.3657 ± 0.0012 Å
• c: 20.454 ± 0.003 Å
• α: 90°
• β: 118.68 ± 0.009°
• γ: 90°
• Cell volume: 3983.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No