Information card for entry 7002497

Structure parameters

• Formula: C16 H13 I N2 O2 S2
• Calculated formula: C16 H13 I N2 O2 S2
• SMILES: C(=O)(C1CSSC1)Oc1ccc(cc1)N=Nc1ccc(cc1)I
• 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: 28.938 ± 0.003 Å
• b: 5.0191 ± 0.0003 Å
• c: 11.4987 ± 0.0012 Å
• α: 90°
• β: 96.528 ± 0.008°
• γ: 90°
• Cell volume: 1659.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No