Information card for entry 1516384

Structure parameters

• Formula: C5 H6 N2 O4
• Calculated formula: C5 H6 N2 O4
• Title of publication: Overcoming the inadequacy of X-ray powder diffraction in reliable hydrogen location with the aid of first principles calculations: crystal structure determination of orotaldehyde monohydrate.
• Authors of publication: Guidoni, Leonardo; Gontrani, Lorenzo; Bencivenni, Luigi; Sadun, Claudia; Ballirano, Paolo
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 1
• Pages of publication: 353 - 359
• a: 15.77423 ± 0.00027 Å
• b: 8.07596 ± 0.00008 Å
• c: 5.00886 ± 0.00008 Å
• α: 90°
• β: 111.009 ± 0.0012°
• γ: 90°
• Cell volume: 595.671 ± 0.016 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Cell measurement pressure: 101.325 kPa
• Ambient diffracton pressure: 101.325 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• RFsqd: 0.04826
• Residual factor R(I) for significantly intense reflections: 0.0357
• Goodness-of-fit parameter for all reflections: 2.4
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: Kα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No