Information card for entry 1545485

Structure parameters

• Chemical name: 3-Methyl-4,5,6,7,8,9-hexahydrocycloocteno-1,2,3-selenadiazolium iodide‒trichloromethane (4/1)
• Formula: C9.25 H15.25 Cl0.75 I N2 Se
• Calculated formula: C9.25 H15.25 Cl0.75 I N2 Se
• SMILES: [I-].[se]1n[n+](c2CCCCCCc12)C.ClC(Cl)Cl
• Title of publication: 3-Methyl-4,5,6,7,8,9-hexahydrocycloocteno-1,2,3-selenadiazolium iodide‒trichloromethane (4/1)
• Authors of publication: Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170167
• a: 10.525 ± 0.0009 Å
• b: 13.4368 ± 0.0009 Å
• c: 20.112 ± 0.002 Å
• α: 71.141 ± 0.008°
• β: 89.472 ± 0.009°
• γ: 76.46 ± 0.006°
• Cell volume: 2610 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes