Information card for entry 4079662

Structure parameters

• Formula: C21 H30 N2 S Zn
• Calculated formula: C21 H30 N2 S Zn
• SMILES: [Zn]12(SC(C[N]1(CCc1[n]2cccc1)C)(C)C)c1c(C)cc(cc1C)C
• Title of publication: Reactions of Organozinc Thiolates with Nitrosonium Ion:C-Nitroso Formation by Possible Transnitrosation
• Authors of publication: Kozhukh, Julia; Fedoce Lopes, Juliana; Dos Santos, Hélio F.; Lippard, Stephen J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8063
• a: 16.1505 ± 0.0011 Å
• b: 8.1973 ± 0.0006 Å
• c: 30.792 ± 0.002 Å
• α: 90°
• β: 93.191 ± 0.001°
• γ: 90°
• Cell volume: 4070.2 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No