Information card for entry 4124908

Structure parameters

• Formula: C32 H46 B2 Cl2 Fe N8 O8
• Calculated formula: C32 H46 B2 Cl2 Fe N8 O8
• SMILES: [Fe]12345[N]6O[B]7(O[N]3=C3C(=[N]2O[B](O[N]1=C1C=6CCCC1)(O[N]5=C1C(=[N]4O7)CCCC1)c1ccc([NH3+])cc1)CCCC3)c1ccc([NH3+])cc1.[Cl-].[Cl-].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: 9.51433 ± 0.00007 Å
• b: 30.7713 ± 0.0003 Å
• c: 14.62555 ± 0.00016 Å
• α: 90°
• β: 91.4555 ± 0.0007°
• γ: 90°
• Cell volume: 4280.52 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.715 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No