Information card for entry 7216196

Structure parameters

• Formula: C36 H52 Cl2 Hg2 N8 O12
• Calculated formula: C36 H52 Cl2 Hg2 N8 O12
• SMILES: C1C[N]23CCN4[Hg]562[NH]1Cc1ccc(C[NH]2CC[N]78CCN(Cc9ccc(cc9)C[NH]5CC3)[Hg]28([NH](CC7)Cc2ccc(C4)cc2)[Cl]6)cc1.O.O.O.O.O.O.[Cl-].O.O.O.O.O.O
• Title of publication: A two-dimensional polydodecameric water‒chloride cluster enfolding (Hg‒Cl‒Hg)+concealed cascade cryptate
• Authors of publication: Pati, Anita; Athilakshmi, Jeyaraman; Ramkumar, Venkatachalam; Chand, Dillip Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 30
• Pages of publication: 6827
• a: 10.1044 ± 0.0005 Å
• b: 18.7022 ± 0.0008 Å
• c: 26.5462 ± 0.0012 Å
• α: 90°
• β: 98.448 ± 0.002°
• γ: 90°
• Cell volume: 4962.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1059
• 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