Information card for entry 4516587

Structure parameters

• Formula: C40 H44 F4 I2 N2 O8
• Calculated formula: C40 H44 F4 I2 N2 O8
• SMILES: COCCOCCOCCOc1cc(c(cc1/C=C/c1ccncc1)OCCOCCOCCOC)/C=C/c1ccncc1.Fc1c(I)c(F)c(F)c(I)c1F
• Title of publication: Remarkable Role of C-I···N Halogen Bonding in Thixotropic 'Halo'gel Formation.
• Authors of publication: Bhattacharjee, Subham; Bhattacharya, Santanu
• Journal of publication: Langmuir : the ACS journal of surfaces and colloids
• Year of publication: 2016
• Journal volume: 32
• Journal issue: 17
• Pages of publication: 4270 - 4277
• a: 4.4249 ± 0.0011 Å
• b: 18.666 ± 0.005 Å
• c: 24.465 ± 0.006 Å
• α: 90°
• β: 93.338 ± 0.009°
• γ: 90°
• Cell volume: 2017.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0958
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No