Information card for entry 4301369

Structure parameters

• Formula: C36 H25 Li N10
• Calculated formula: C36 H25 Li N10
• SMILES: c12c3ccccc3c3n1[Li]14([n]5c(cccc5Nc5c6ccccc6c([n]15)=Nc1cccc([n]41)N=2)N=3)[n]1ccccc1.c1ccccn1
• Title of publication: Synthesis and Characterization of Lithium Hemiporphyrazines
• Authors of publication: Saovalak Sripothongnak; Anna M. Pischera; Matthew P. Espe; William S. Durfee; Christopher J. Ziegler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1293 - 1300
• a: 14.593 ± 0.003 Å
• b: 10.444 ± 0.002 Å
• c: 19.979 ± 0.005 Å
• α: 90°
• β: 101.078 ± 0.004°
• γ: 90°
• Cell volume: 2988.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No