Information card for entry 1516809

Structure parameters

• Common name: DL-homocysteine
• Formula: C4 H9 N O2 S
• Calculated formula: C4 H9 N O2 S
• SMILES: SCCC([NH3+])C(=O)[O-]
• Title of publication: Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.
• Authors of publication: Minkov, Vasily S.; Boldyreva, Elena V.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 29
• Pages of publication: 8513 - 8523
• a: 5.1707 ± 0.0005 Å
• b: 5.4969 ± 0.0005 Å
• c: 11.3141 ± 0.0011 Å
• α: 103.133 ± 0.008°
• β: 91.352 ± 0.008°
• γ: 107.033 ± 0.008°
• Cell volume: 298.02 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No