Information card for entry 4336785

Structure parameters

• Formula: C43 H60.5 B Fe I N3.5
• Calculated formula: C43 H60.5 B Fe I N3.5
• SMILES: c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.I[Fe]12[N]3(CC[N]2(C(C)(C)C)CC[N]1(CC3)C(C)(C)C)C(C)(C)C.N#CC
• Title of publication: 1,4,7-Triazacyclononane Ligands Bearing Tertiary Alkyl Nitrogen Substituents
• Authors of publication: Arumugam Thangavel; Marika Wieliczko; John Bacsa; Christopher C. Scarborough
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13282 - 13287
• a: 20.0457 ± 0.0019 Å
• b: 20.16 ± 0.002 Å
• c: 21.249 ± 0.002 Å
• α: 71.5257 ± 0.0014°
• β: 86.7503 ± 0.0014°
• γ: 81.4313 ± 0.0014°
• Cell volume: 8053.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0998
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No