Information card for entry 7029896

Structure parameters

• Formula: C42 H62 Li2 N2 O3
• Calculated formula: C42 H62 Li2 N2 O3
• SMILES: [Li]12([O]3(CCCC3)[Li]3([O]4CCCC4)[N]2(c2c(C(C)C)cccc2C(C)C)c2ccccc2[N]13c1c(C(C)C)cccc1C(C)C)[O]1CCCC1
• Title of publication: Syntheses and structures of Li, Fe, and Mo derivatives of N,N'-bis(2,6-diisopropylphenyl)-o-phenylenediamine.
• Authors of publication: Janes, Trevor; Rawson, Jeremy M.; Song, Datong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 29
• Pages of publication: 10640 - 10648
• a: 10.9983 ± 0.0004 Å
• b: 17.1078 ± 0.0007 Å
• c: 11.1127 ± 0.0004 Å
• α: 90°
• β: 110.887 ± 0.002°
• γ: 90°
• Cell volume: 1953.52 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No