Information card for entry 2010316

Structure parameters

• Chemical name: trans-1-(4-Iodophenyl)-1-(4-(2'-pyrrolidinoethoxy)phenyl)-2-phenylbutene
• Formula: C28 H30 I N O
• Calculated formula: C28 H30 I N O
• SMILES: Ic1ccc(/C(=C(c2ccccc2)\CC)c2ccc(OCCN3CCCC3)cc2)cc1
• Title of publication: <i>trans</i>-1-(4-Iodophenyl)-2-phenyl-1-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-1-butene, C~28~H~30~INO
• Authors of publication: Nunn, Christine M.; Parker, Esther J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2043 - 2045
• a: 32.649 ± 0.008 Å
• b: 6.1165 ± 0.0007 Å
• c: 29.739 ± 0.003 Å
• α: 90°
• β: 124.36 ± 0.01°
• γ: 90°
• Cell volume: 4902.5 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for all reflections: 1.58
• Goodness-of-fit parameter for significantly intense reflections: 1.63
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No