Information card for entry 7218181

Structure parameters

• Common name: 4:morpholine 1/1 solvate
• Formula: C32 H41 Br2 F4 N7 O5
• Calculated formula: C32 H41 Br2 F4 N7 O5
• SMILES: Brc1c(F)c(N2CCOCC2)c(N=Nc2c(N3CCOCC3)c(F)c(Br)c(F)c2N2CCOCC2)c(N2CCOCC2)c1F.O1CCNCC1
• Title of publication: Fluorinated azobenzenes with highly strained geometries for halogen bond-driven self-assembly in the solid state
• Authors of publication: Bushuyev, Oleksandr S.; Tan, Davin; Barrett, Christopher J.; Friščić, Tomislav
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 73
• a: 19.4138 ± 0.0015 Å
• b: 17.3697 ± 0.0014 Å
• c: 10.4512 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3524.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No