Information card for entry 4124909

Structure parameters

• Formula: C26.5 H42 B2 Cl2 Fe N8 O8.5
• Calculated formula: C26.5 H42 B2 Cl2 Fe N8 O8.5
• SMILES: [Fe]12345[N]6O[B]7(O[N]3=C(C(=[N]2O[B](O[N]1=C(C=6C)C)(O[N]5=C(C(=[N]4O7)C)C)c1ccc([NH3+])cc1)C)C)c1ccc([NH3+])cc1.[Cl-].[Cl-].CO.CO.CO
• Title of publication: Ligand Aspect Ratio as a Decisive Factor for the Self-Assembly of Coordination Cages.
• Authors of publication: Jansze, Suzanne M.; Cecot, Giacomo; Wise, Matthew D.; Zhurov, Konstantin O.; Ronson, Tanya K.; Castilla, Ana M.; Finelli, Alba; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Zelinskii, Genrikh E.; Vologzhanina, Anna V.; Voloshin, Yan Z.; Nitschke, Jonathan R.; Severin, Kay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 6
• Pages of publication: 2046 - 2054
• a: 14.61747 ± 0.00011 Å
• b: 12.39563 ± 0.00013 Å
• c: 20.8854 ± 0.0002 Å
• α: 90°
• β: 90.6913 ± 0.0008°
• γ: 90°
• Cell volume: 3784.01 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.715 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No