Information card for entry 4100577

Structure parameters

• Formula: C12 H14 I N O
• Calculated formula: C12 H14 I N O
• SMILES: Ic1c(N(C(=O)C=C)C(C)C)cccc1
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 7.0983 ± 0.0007 Å
• b: 11.0402 ± 0.0012 Å
• c: 8.6438 ± 0.0009 Å
• α: 90°
• β: 112.212 ± 0.002°
• γ: 90°
• Cell volume: 627.12 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No