Information card for entry 4304010

Structure parameters

• Formula: C68 H52 Hg N6 O
• Calculated formula: C68 H52 Hg N6 O
• SMILES: [Hg]12(n3c(N=c4[n]1c(cc4c1ccccc1)c1ccccc1)c(c1ccccc1)cc3c1ccccc1)n1c(N=c3[n]2c(cc3c2ccccc2)c2ccccc2)c(cc1c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Homoleptic, Four-Coordinate Azadipyrromethene Complexes of d10 Zinc and Mercury
• Authors of publication: Thomas S. Teets; David V. Partyka; James B. Updegraff; Thomas G. Gray
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2338 - 2346
• a: 12.2174 ± 0.0009 Å
• b: 15.6645 ± 0.0012 Å
• c: 27.527 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5268.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No