Information card for entry 4101682

Structure parameters

• Formula: C48 H62 B Br Fe N12
• Calculated formula: C48 H62 B Br Fe N12
• SMILES: [Fe]123([N]4CCCNC=4C4NCCC[N]1=4)([N]1CCCNC=1C1NCCC[N]2=1)[N]1CCCNC=1C1NCCC[N]3=1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Title of publication: Magnetic observation of anion binding in iron coordination complexes: toward spin-switching chemosensors.
• Authors of publication: Ni, Zhaoping; Shores, Matthew P
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 1
• Pages of publication: 32 - 33
• a: 9.4246 ± 0.0004 Å
• b: 31.7843 ± 0.0013 Å
• c: 16.3078 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4885.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2259
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No