Information card for entry 7241557

Structure parameters

• Common name: bis(1,3-diiodo-2,4,5,6-tetrafluorobenzene) 1,4-dimethylhexahydro-s-tetrazine cocrystal
• Formula: C8 H6 F4 I2 N2
• Calculated formula: C8 H6 F4 I2 N2
• Title of publication: Isolation of hydrazine oxidation products via halogen bonding: C‒I bond scission and crystal polymorphism
• Authors of publication: Peloquin, Andrew J.; Kobra, Khadijatul; McMillen, Colin D.; Iacono, Scott T.; Pennington, William T.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 419 - 426
• a: 6.3151 ± 0.0009 Å
• b: 8.5815 ± 0.0012 Å
• c: 11.0306 ± 0.0015 Å
• α: 103.485 ± 0.005°
• β: 96.047 ± 0.006°
• γ: 93.183 ± 0.005°
• Cell volume: 576.08 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No