Information card for entry 1519571

Structure parameters

• Formula: C19 H21 I3 N4 S3
• Calculated formula: C19 H21 I3 N4 S3
• SMILES: N1CC[NH+]=C1c1cccs1.c1ccc(/C=N/CC/N=C/c2cccs2)s1.[I-](I)I
• Title of publication: C9.50H10.50I1.50N2S1.50
• Authors of publication: Bricklebank, Neil; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 899
• a: 9.8236 ± 0.0002 Å
• b: 27.4206 ± 0.0009 Å
• c: 10.3335 ± 0.0003 Å
• α: 90°
• β: 111.113 ± 0.002°
• γ: 90°
• Cell volume: 2596.67 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No