Information card for entry 4505972

Structure parameters

• Formula: C27 H38 Cl3 N7 O4 S3
• Calculated formula: C27 H38 Cl3 N7 O4 S3
• SMILES: S(CCN(CCSc1[nH]c2c([nH+]1)cccc2)CCSc1[nH]c2c([nH+]1)cccc2)c1[nH]c2ccccc2[nH+]1.O.O.O.O.[Cl-].[Cl-].[Cl-]
• Title of publication: Cyclic Pentameric Puckered Hybrid Chloride‒Water Cluster [Cl3(H2O)4]3‒in the Hydrophobic Architecture
• Authors of publication: Hoque, Md. Najbul; Basu, Arghya; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2153
• a: 9.9647 ± 0.0002 Å
• b: 11.1184 ± 0.0003 Å
• c: 31.762 ± 0.0008 Å
• α: 90°
• β: 103.568 ± 0.001°
• γ: 90°
• Cell volume: 3420.75 ± 0.14 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: 0.0452
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No