Information card for entry 2201206

Structure parameters

• Chemical name: 4-{5-(dimethylamino)-2-[(4-(dimethylamino)-2 -iodophenyl)methyl]phenyl}-(3E)-3-Buten-2-one
• Formula: C21 H25 I N2 O
• Calculated formula: C21 H25 I N2 O
• SMILES: Ic1c(ccc(N(C)C)c1)Cc1c(cc(N(C)C)cc1)/C=C/C(=O)C
• Title of publication: 4-{5-(Dimethylamino)-2-[4-(dimethylamino)-2-iodophenylmethyl]phenyl}-(3<i>E</i>)-3-buten-2-one
• Authors of publication: Cheng, Bao-Hua; Liang, Yong-Min; Wu, Xiao-Li; Xie, Tong; Wang, Liu-Fang; Ma, Yong-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o471 - o472
• a: 9.168 ± 0.003 Å
• b: 10.884 ± 0.001 Å
• c: 10.969 ± 0.002 Å
• α: 84.83 ± 0.01°
• β: 82.21 ± 0.02°
• γ: 65.51 ± 0.02°
• Cell volume: 986.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes