Information card for entry 7121998

Structure parameters

• Formula: C13 H8 Cl2 I N
• Calculated formula: C13 H8 Cl2 I N
• Title of publication: Elastic flexibility tuning via interaction factor modulation in molecular crystals.
• Authors of publication: Mishra, Manish Kumar; Kadambi, Sourabh B.; Ramamurty, Upadrasta; Ghosh, Soumyajit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 65
• Pages of publication: 9047 - 9050
• a: 4.1 ± 0.003 Å
• b: 22.199 ± 0.014 Å
• c: 14.223 ± 0.009 Å
• α: 90°
• β: 96.954 ± 0.005°
• γ: 90°
• Cell volume: 1285 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No