Information card for entry 1502040

Structure parameters

• Formula: C23 H19 I N2 O2
• Calculated formula: C23 H19 I N2 O2
• SMILES: [I-].c12cc(ccc1c1c(c(=O)o2)cc2c(c1)c1c([n+](c2)C)cccc1)N(C)C
• Title of publication: Synthesis of coumarin/phenanthridine-fused heterocycles and their photochemical and thermochromic properties.
• Authors of publication: Chen, Jiun-Jia; Li, Kuan-Ting; Yang, Ding-Yah
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1658 - 1661
• a: 11.998 ± 0.001 Å
• b: 6.7769 ± 0.0006 Å
• c: 11.9999 ± 0.001 Å
• α: 90°
• β: 93.718 ± 0.001°
• γ: 90°
• Cell volume: 973.65 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No