Information card for entry 4309379

Structure parameters

• Formula: C12 H16 Be N4 O11
• Calculated formula: C12 H16 Be N4 O11
• SMILES: [Be]1(OC(=O)c2[nH+]cn(c2C(=O)O1)C)([OH2])[OH2].OC(=O)c1ncn(c1C(=O)[O-])C.O
• Title of publication: Novel Binding of Beryllium to Dicarboxyimidazole-Based Model Compounds and Polymers
• Authors of publication: Paul G. Plieger; Deborah S. Ehler; Brandy L. Duran; Tammy P. Taylor; Kevin D. John; Timothy S. Keizer; T. Mark McCleskey; Anthony K. Burrell; Jeffrey W. Kampf; Thomas Haase; Paul G. Rasmussen; Jennifer Karr
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5761 - 5769
• a: 7.032 ± 0.0019 Å
• b: 14.376 ± 0.004 Å
• c: 16.165 ± 0.004 Å
• α: 90°
• β: 93.737 ± 0.005°
• γ: 90°
• Cell volume: 1630.7 ± 0.8 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No