Information card for entry 7217343

Structure parameters

• Formula: C54 H76 Cl3 Hg2 N8 O2
• Calculated formula: C54 H76 Cl3 Hg2 N8 O2
• SMILES: c1(ccccc1)C[NH]1CCN2CC[NH](Cc3ccccc3)[Hg]1([NH](CC2)Cc1ccccc1)Cl.O.[Cl-].c1(ccccc1)C[NH]1CCN2CC[NH](Cc3ccccc3)[Hg]1([NH](CC2)Cc1ccccc1)Cl.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: 16.052 ± 0.009 Å
• b: 21.298 ± 0.012 Å
• c: 8.932 ± 0.005 Å
• α: 90°
• β: 99.1 ± 0.02°
• γ: 90°
• Cell volume: 3015 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1549
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2432
• Weighted residual factors for all reflections included in the refinement: 0.3047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216197
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No