Information card for entry 7033133

Structure parameters

• Formula: C76 H80 Cd3 Cl6 N20 O14
• Calculated formula: C76 H80 Cd3 Cl6 N20 O14
• SMILES: c1(cccc(C2NCc3[n](cccc3)[Cd]3([O]=2)([O]=C(NCc2cccc[n]32)c2nc(ccc2)C(=O)NCc2ncccc2)(Cl)Cl)n1)C1NCc2[n]([Cd]3([O]=1)([n]1c(CNC(c4cccc(C5NCc6[n](cccc6)[Cd]6([O]=5)([O]=C(NCc5cccc[n]65)c5nc(ccc5)C(=O)NCc5ncccc5)(Cl)Cl)n4)=[O]3)cccc1)(Cl)Cl)cccc2.O.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: 18.6169 ± 0.0003 Å
• b: 13.9789 ± 0.0002 Å
• c: 32.2083 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8382 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.1939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No