Information card for entry 7224736

Structure parameters

• Formula: C100 H98 Br2 Cu2 N16 O5 S
• Calculated formula: C100 H96 Br2 Cu2 N16 O5 S
• Title of publication: Cationic M2L4cages for perchlorate removal from aqueous solutions and preferential perchlorate incorporation in hydrophilic solutions
• Authors of publication: Sone, Eriko; Sato, Moeko; Mochizuki, Masaru; Kamio, Chihiro; Yamanishi, Katsunori; Kondo, Mitsuru
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 5004
• a: 16.918 ± 0.002 Å
• b: 16.918 ± 0.002 Å
• c: 32.534 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9312 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No