Information card for entry 7033132

Structure parameters

• Formula: C38 H40 Hg2 N10 O9
• Calculated formula: C38 H40 Hg2 N10 O9
• SMILES: [Hg]12345[n]67c(cccc7C(=O)N7[Hg]896([n]6c(C7)cccc6)[n]63c(cccc6C(=O)N8Cc3[n]9cccc3)C(=O)N5Cc3[n]4cccc3)C(=O)N1Cc1[n]2cccc1.O.O.O.O.O
• Title of publication: Varying coordination modes of amide ligand in group 12 Hg(II) and Cd(II) complexes: synthesis, crystal structure and nonlinear optical properties.
• Authors of publication: Mobin, Shaikh M.; Mishra, Veenu; Rai, Dhirendra K.; Dota, Krithika; Dharmadhikari, Aditya K.; Dharmadhikari, Jayashree A.; Mathur, Deepak; Mathur, Pradeep
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1933 - 1941
• a: 11.7067 ± 0.0002 Å
• b: 15.4042 ± 0.0004 Å
• c: 22.2277 ± 0.0008 Å
• α: 90°
• β: 91.038 ± 0.003°
• γ: 90°
• Cell volume: 4007.72 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No