Information card for entry 2103481

Structure parameters

• Common name: L-arginine-semimalonate
• Formula: C9 H18 N4 O6
• Calculated formula: C9 H18 N4 O6
• SMILES: [NH3+][C@H](C(=O)[O-])CCCNC(=[NH2+])N.OC(=O)CC(=O)[O-]
• Title of publication: X-ray studies on crystalline complexes involving amino acids and peptides. XL. Conformational variability, recurring and new features of aggregation, and effect of chirality in the malonic acid complexes of <small>DL</small>- and <small>L</small>-arginine
• Authors of publication: Saraswathi, N. T.; Vijayan, M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: 1051 - 1056
• a: 5.353 ± 0.006 Å
• b: 6.931 ± 0.008 Å
• c: 9.922 ± 0.011 Å
• α: 69.53 ± 0.016°
• β: 89.035 ± 0.017°
• γ: 71.128 ± 0.016°
• Cell volume: 324.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes