Information card for entry 4336792

Structure parameters

• Formula: C42 H59 B Br N3 Ni
• Calculated formula: C42 H59 B Br N3 Ni
• SMILES: Br[Ni]12[N]3(CC[N]1(CC[N]2(CC3)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 18.435 ± 0.0016 Å
• b: 11.4849 ± 0.001 Å
• c: 17.9159 ± 0.0016 Å
• α: 90°
• β: 90.22 ± 0.001°
• γ: 90°
• Cell volume: 3793.2 ± 0.6 ų
• Cell temperature: 109.01 K
• Ambient diffraction temperature: 109.01 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No