Information card for entry 7023412

Structure parameters

• Formula: C34 H44 I2 N2 S
• Calculated formula: C34 H44 I2 N2 S
• SMILES: [I]([S]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)I.c1(ccccc1)C
• 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: 37.684 ± 0.003 Å
• b: 11.414 ± 0.002 Å
• c: 16.103 ± 0.002 Å
• α: 90°
• β: 100.24 ± 0.02°
• γ: 90°
• Cell volume: 6816 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No