Information card for entry 7249411

Structure parameters

• Formula: C6 H9 N4 O7
• Calculated formula: C6 H9 N4 O7
• Title of publication: Three peroxomorphic H2O2 adducts of antibiotic furacin: the first cases of 2D hydrogen-bonded peroxide layers and concerted flip-flop hydrogen disorder of peroxide species
• Authors of publication: Churakov, Andrei V.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 42
• Pages of publication: 5996 - 6002
• a: 12.642 ± 0.0004 Å
• b: 8.4671 ± 0.0003 Å
• c: 18.6298 ± 0.0006 Å
• α: 90°
• β: 101.447 ± 0.001°
• γ: 90°
• Cell volume: 1954.49 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No