Information card for entry 7002493

Structure parameters

• Formula: C4 H6 O2 S2
• Calculated formula: C4 H6 O2 S2
• SMILES: C(=O)(C1CSSC1)O
• Title of publication: Photoresponsive SAMs on gold fabricated from azobenzene-functionalised asparagusic acid derivatives
• Authors of publication: Siemeling, Ulrich; Bruhn, Clemens; Bretthauer, Frauke; Borg, Marta; Träger, Frank; Vogel, Florian; Azzam, Waleed; Badin, Mihaela; Strunskus, Thomas; Wöll, Christof
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 8593 - 8604
• a: 5.2908 ± 0.0011 Å
• b: 5.7842 ± 0.0012 Å
• c: 10.625 ± 0.002 Å
• α: 86.325 ± 0.017°
• β: 89.818 ± 0.017°
• γ: 70.457 ± 0.016°
• Cell volume: 305.74 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No