Information card for entry 7108197

Structure parameters

• Formula: C30 H78 Br6 N8 O12 S3
• Calculated formula: C30 H78 Br6 N8 O12 S3
• SMILES: c12ccc(s1)C[NH2+]CCN1CC[NH2+]Cc3ccc(C[NH2+]CCN(CC[NH2+]C2)CC[NH2+]Cc2ccc(s2)C[NH2+]CC1)s3.[Br-].[Br-].[Br-].[Br-].O.O.O.O.[Br-].[Br-].O.O.O.O.O.O.O.O
• Title of publication: Self-assembly of ordered water tetramers in an encapsulated [Br(H2O)12]^-^ complex
• Authors of publication: Musabbir A. Saeed; Avijit Pramanik; Bryan M. Wong; Syed Ataul Haque; Douglas R. Powell; Dillip Kumar Chand; Md. Alamgir Hossain
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8631
• a: 17.789 ± 0.0009 Å
• b: 17.789 ± 0.0009 Å
• c: 17.789 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5629.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.1191
• Weighted residual factors for significantly intense reflections: 0.346
• Weighted residual factors for all reflections included in the refinement: 0.351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No