Information card for entry 7209155

Structure parameters

• Common name: di-(propylammonium deoxycholate) hydrate
• Chemical name: di-(propylammonium deoxycholate) hydrate
• Formula: C54 H106.26 N2 O12.3
• Calculated formula: C54 H106.256 N2 O12.3
• Title of publication: Salts of (+)-deoxycholic acid with amines: structure, thermal stability, kinetics of salt formation, decomposition and chiral resolution
• Authors of publication: Jacobs, Ayesha; Báthori, Nikoletta B.; Nassimbeni, Luigi R.; Sebogisi, Baganetsi K.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 931
• a: 7.7287 ± 0.0006 Å
• b: 11.521 ± 0.0009 Å
• c: 16.5589 ± 0.0013 Å
• α: 81.143 ± 0.002°
• β: 79.051 ± 0.002°
• γ: 89.485 ± 0.002°
• Cell volume: 1430.03 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No