Information card for entry 2108089

Structure parameters

• Formula: C30 H12 Cl4 F4 I2 N4
• Calculated formula: C30 H12 Cl4 F4 I2 N4
• SMILES: c1(c(F)c(c(c(c1F)F)I)F)I.c1(ccnc2c3nccc(c3ccc12)Cl)Cl.c1(ccnc2c3nccc(c3ccc12)Cl)Cl
• Title of publication: Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled <i>via</i> bifurcated C—I···N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor
• Authors of publication: Liu, Rui; Gao, Yuan Jun; Jin, Wei Jun
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 247 - 254
• a: 10.5713 ± 0.001 Å
• b: 21.091 ± 0.002 Å
• c: 7.1214 ± 0.0007 Å
• α: 90°
• β: 108.149 ± 0.002°
• γ: 90°
• Cell volume: 1508.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0391
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes