Information card for entry 1569410

Structure parameters

• Chemical name: Leucopterin hemihydrate
• Formula: C12 H12 N10 O7
• Calculated formula: C12 H12 N10 O7
• Title of publication: Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D.
• Authors of publication: Bravetti, Federica; Tapmeyer, Lukas; Skorodumov, Kathrin; Alig, Edith; Habermehl, Stefan; Hühn, Robert; Bordignon, Simone; Gallo, Angelo; Nervi, Carlo; Chierotti, Michele R.; Schmidt, Martin U.
• Journal of publication: IUCrJ
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 448 - 463
• a: 8.0781 ± 0.001 Å
• b: 4.793 ± 0.0006 Å
• c: 18.345 ± 0.002 Å
• α: 90°
• β: 90.223 ± 0.008°
• γ: 90°
• Cell volume: 710.28 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.1413
• Weighted residual factors for significantly intense reflections: 0.4417
• Weighted residual factors for all reflections included in the refinement: 0.4451
• Goodness-of-fit parameter for all reflections included in the refinement: 2.411
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No