Information card for entry 1559888

Structure parameters

• Formula: C7 H4 D6 O6
• Calculated formula: C7 H4 D6 O6
• SMILES: C1(C2(C(C3(C(C1(OC(O2)O3)[2H])(O)[2H])[2H])(O)[2H])[2H])(O)[2H]
• Title of publication: Development of isotope-enriched phosphatidylinositol-4- and 5-phosphate cellular mass spectrometry probes
• Authors of publication: Joffrin, Amélie M.; Saunders, Alex M.; Barneda, David; Flemington, Vikki; Thompson, Amber L.; Sanganee, Hitesh J.; Conway, Stuart J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2549 - 2557
• a: 12.1157 ± 0.0004 Å
• b: 6.1134 ± 0.0002 Å
• c: 9.97 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 738.46 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0267
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No