Information card for entry 7150457

Structure parameters

• Formula: C48 H48 B20 N6 O4
• Calculated formula: C48 H48 B20 N6 O4
• Title of publication: Synthesis of meso-substituted porphyrins carrying carboranes and oligo(ethylene glycol) units for potential applications in boron neutron capture therapyElectronic supplementary information (ESI) available: experimental details for the synthesis of compounds 12‒15, 31 and 32. See http://www.rsc.org/suppdata/ob/b2/b209534c/
• Authors of publication: Frixa, Christophe; Mahon, Mary F.; Thompson, Andrew S.; Threadgill, Michael D.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 306
• a: 14.587 ± 0.0002 Å
• b: 7 ± 0.0001 Å
• c: 27.868 ± 0.0004 Å
• α: 90°
• β: 105.047 ± 0.0011°
• γ: 90°
• Cell volume: 2748.01 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2287
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No