Information card for entry 7039502

Structure parameters

• Formula: C32 H22 Br2 Hg I2 N4 O2
• Calculated formula: C32 H22 Br2 Hg I2 N4 O2
• SMILES: c1cc[n](cc1C(=O)Nc1ccc(Br)c2c1cccc2)[Hg](I)(I)[n]1cccc(c1)C(=O)Nc1ccc(Br)c2ccccc12
• Title of publication: Conformational variety of flexible mono-dentate ligands in coordination compounds: influence of π-involving interactions.
• Authors of publication: Khavasi, Hamid Reza; Kavand, Sima
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10761 - 10770
• a: 27.265 ± 0.003 Å
• b: 4.7826 ± 0.0009 Å
• c: 26.369 ± 0.004 Å
• α: 90°
• β: 112.507 ± 0.011°
• γ: 90°
• Cell volume: 3176.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No