Information card for entry 4510217

Structure parameters

• Formula: C38 H45 Br Cl6 N O8 P
• Calculated formula: C38 H45 Br Cl6 N O8 P
• Title of publication: Mito-DCA: A Mitochondria Targeted Molecular Scaffold for Efficacious Delivery of Metabolic Modulator Dichloroacetate.
• Authors of publication: Pathak, Rakesh K.; Marrache, Sean; Harn, Donald A.; Dhar, Shanta
• Journal of publication: ACS chemical biology
• Year of publication: 2014
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1178 - 1187
• a: 24.304 ± 0.003 Å
• b: 13.1642 ± 0.0019 Å
• c: 14.231 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4553.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No