Information card for entry 7202413

Structure parameters

• Chemical name: [(5-OMe-3-pyridyl)(3-pyridyl)ethyne]4, [1,4-I2-F4-benzene]4
• Formula: C70 H40 F12 I6 N8 O4
• Calculated formula: C70 H40 F12 I6 N8 O4
• SMILES: Ic1c(c(c(I)c(c1F)F)F)F.Ic1c(F)c(c(I)c(c1F)F)F.c1c(C#Cc2cnccc2)cc(cn1)OC.c1c(cc(cn1)OC)C#Cc1cnccc1.Ic1c(c(c(I)c(c1F)F)F)F.c1c(cc(cn1)OC)C#Cc1cnccc1.c1c(cc(cn1)OC)C#Cc1cnccc1
• Title of publication: Ten years of co-crystal synthesis; the good, the bad, and the ugly
• Authors of publication: Aakeröy, Christer B.; Desper, John; Fasulo, Meg; Hussain, Izhar; Levin, Brock; Schultheiss, Nate
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1816
• a: 7.6881 ± 0.0004 Å
• b: 14.8996 ± 0.0008 Å
• c: 15.3296 ± 0.0008 Å
• α: 72.16 ± 0.001°
• β: 88.364 ± 0.001°
• γ: 88.508 ± 0.001°
• Cell volume: 1670.61 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No