Information card for entry 1506452

Structure parameters

• Common name: 23beta_in_paper
• Formula: C6 H9 I S3
• Calculated formula: C6 H9 I S3
• SMILES: [I-].S(C1=C(SC)[C+]1SC)C
• Title of publication: Sterically stabilized cyclopropenonophanes and an electronically stabilized cyclopropenethionophane: syntheses, structural properties, and reactivity.
• Authors of publication: Werz, Daniel B.; Schuster, Andreea; Gleiter, Rolf; Rominger, Frank
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 917 - 920
• a: 6.5122 ± 0.0004 Å
• b: 7.7517 ± 0.0005 Å
• c: 11.2286 ± 0.0008 Å
• α: 74.596 ± 0.002°
• β: 83.282 ± 0.002°
• γ: 74.962 ± 0.002°
• Cell volume: 527.05 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No