Information card for entry 7017605

Structure parameters

• Formula: C4 H5 N2 O3 P
• Calculated formula: C4 H5 N2 O3 P
• SMILES: P(=O)(O)(O)c1nccnc1
• Title of publication: Zinc and cadmium 2-pyrazinephosphonates: Syntheses, structures and luminescent properties.
• Authors of publication: Ma, Yun-Sheng; Tang, Xiao-Yan; Yin, Wen-Yu; Wu, Bin; Xue, Feng-Feng; Yuan, Rong-Xin; Roy, Soumyajit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 2340 - 2345
• a: 7.7997 ± 0.0016 Å
• b: 11.293 ± 0.002 Å
• c: 7.4265 ± 0.0015 Å
• α: 90°
• β: 91.64 ± 0.03°
• γ: 90°
• Cell volume: 653.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No