Information card for entry 7023413

Structure parameters

• Formula: C23 H35 I2 N S
• Calculated formula: C23 H35 I2 N S
• SMILES: [I]([S]=C1N(C(CC21CCCCC2)(C)C)c1c(cccc1C(C)C)C(C)C)I
• Title of publication: Lewis-base stabilized diiodine adducts with N-heterocyclic chalcogenamides.
• Authors of publication: Tretiakov, Mykyta; Shermolovich, Yuriy G.; Singh, Amit Pratap; Samuel, Prinson P.; Roesky, Herbert W.; Niepötter, Benedikt; Visscher, Arne; Stalke, Dietmar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 12940 - 12946
• a: 9.52 ± 0.002 Å
• b: 11.141 ± 0.002 Å
• c: 12.138 ± 0.002 Å
• α: 91.69 ± 0.02°
• β: 100.62 ± 0.02°
• γ: 103.7 ± 0.02°
• Cell volume: 1225.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No