Information card for entry 2103480

Structure parameters

• Common name: DL-arginine_semimalonate
• Formula: C9 H20 N4 O7
• Calculated formula: C9 H20 N4 O7
• SMILES: [NH3+]C(C(=O)[O-])CCCNC(=[NH2+])N.OC(=O)CC(=O)[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: 19.559 ± 0.002 Å
• b: 5.0296 ± 0.0006 Å
• c: 28.407 ± 0.004 Å
• α: 90°
• β: 90.553 ± 0.002°
• γ: 90°
• Cell volume: 2794.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1087
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes