Information card for entry 2009194

Structure parameters

• Chemical name: 11-carboxylatomethyl-15-carboxymethyl- 11,15-diazonia-3,23-dioxa-28-thiatetracyclo[23.2.1.0^4,9^.0^17,22^octacosa- 4,6,8,17,19,21,25,27-octene bromide
• Formula: C27 H31 Br N2 O6 S
• Calculated formula: C27 H31 Br N2 O6 S
• Title of publication: 11-Carboxylatomethyl-15-carboxymethyl-11,15-diazonia-3,23-dioxa-28-thiatetracyclo[23.2.1.0^4,9^.0^17,22^]octacosa-4,6,8,17,19,21,25,27-octaene bromide
• Authors of publication: Yin-Han Zhang; Suchada Chantrapromma; S. Shanmuga Sundara Raj; Hoong-Kun Fun; Yu-Peng Tian; Fu-Xin Xie; Zu-Yao Chen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1839 - 1841
• a: 10.9776 ± 0.0001 Å
• b: 14.0734 ± 0.0002 Å
• c: 17.3262 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2676.76 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes