Information card for entry 2312963

Structure parameters

• Common name: Psilocybin
• Chemical name: 3-[2-(Dimethylamino)ethyl]-1<i>H</i>-indol-4-yl dihydrogen phosphate
• Formula: C12 H17 N2 O4 P
• Calculated formula: C12 H17 N2 O4 P
• Title of publication: Single-crystal structure determination of psilocybin after dehydration.
• Authors of publication: Emmett, Sonya K.; Cameron, Lee; Hestermann, Mark; Holland, Darren; Kessler, Simon; McFarlane, Luke; Chooi, Yit Heng; Moggach, Stephen A.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2026
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 542 - 546
• a: 15.92 ± 0.003 Å
• b: 9.322 ± 0.003 Å
• c: 17.466 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2592.1 ± 1.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1717
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No