Information card for entry 4315934

Structure parameters

• Formula: C44 H29 Li N4
• Calculated formula: C44 H29 Li N4
• SMILES: c12ccc3C(=c4ccc5=C(c6ccc7=C(C8=[CH](C(=CN8)C=1c1ccccc1)[Li]([n]23)(n45)[n]67)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Lithium Complexes of N-Confused Porphyrin
• Authors of publication: Saovalak Sripothongnak; Christopher J. Ziegler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5789 - 5791
• a: 13.618 ± 0.006 Å
• b: 17.109 ± 0.008 Å
• c: 14.865 ± 0.007 Å
• α: 90°
• β: 114.863 ± 0.009°
• γ: 90°
• Cell volume: 3142 ± 3 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: 0.1247
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No