Information card for entry 7705110

Structure parameters

• Formula: C15 H24 N2 S
• Calculated formula: C15 H24 N2 S
• SMILES: S=C1N(C=CN1C1CCCCC1)C1CCCCC1
• Title of publication: Straightforward access to chalcogenoureas derived from N-heterocyclic carbenes and their coordination chemistry.
• Authors of publication: Saab, Marina; Nelson, David J.; Tzouras, Nikolaos V.; A C A Bayrakdar, Tahani; Nolan, Steven P.; Nahra, Fady; Van Hecke, Kristof
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 34
• Pages of publication: 12068 - 12081
• a: 13.9143 ± 0.0008 Å
• b: 9.1573 ± 0.0004 Å
• c: 12.6229 ± 0.0007 Å
• α: 90°
• β: 114.545 ± 0.007°
• γ: 90°
• Cell volume: 1463.04 ± 0.16 ų
• Cell temperature: 100.16 ± 0.1 K
• Ambient diffraction temperature: 100.16 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No