Information card for entry 7203228

Structure parameters

• Formula: C22 H20 F N O
• Calculated formula: C22 H20 F N O
• SMILES: Fc1c(N2C(c3c(cc(OC)cc3)CC2)c2ccccc2)cccc1
• Title of publication: Organic fluorine as crystal engineering tool: Evidence from packing features in fluorine substituted isoquinolines
• Authors of publication: Choudhury, Angshuman Roy; Row, Tayur N. Guru
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 265
• a: 13.233 ± 0.004 Å
• b: 11.129 ± 0.003 Å
• c: 23.205 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3417.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No