Information card for entry 8105684

Structure parameters

• Formula: C30 H14 Br2 F4 I2 N4
• Calculated formula: C30 H14 Br2 F4 I2 N4
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.Brc1nc2c(ccc3cccnc23)cc1.Brc1nc2c(cc1)ccc1cccnc21
• Title of publication: Halogen bonds in the crystal structure of 2-bromo-1,10-phenanthroline – 1,4-diiodotetrafluorobenzene (2/1), C30H14Br2F4I2N4
• Authors of publication: Dang, Limin; Huang, Saijin; Yin, Aiwu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 469 - 471
• a: 9.4531 ± 0.0003 Å
• b: 40.9487 ± 0.0015 Å
• c: 7.5118 ± 0.0003 Å
• α: 90°
• β: 95.11 ± 0.003°
• γ: 90°
• Cell volume: 2896.2 ± 0.18 ų
• Cell temperature: 287.15 ± 0.1 K
• Ambient diffraction temperature: 287.15 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No