Information card for entry 7053782

Structure parameters

• Formula: C22 H27 I N2 O
• Calculated formula: C22 H27 I N2 O
• SMILES: [I-].O1c2c([n+](c(C)cc2)C)C=CC21N(c1c(cccc1)C2(C)C)C(C)C
• Title of publication: Thermally-induced paramagnetism of spiropyrane iodides
• Authors of publication: Morgunov, Roman B.; Mushenok, Fedor B.; Aldoshin, Sergey M.; Sanina, Natalia A.; Yur’eva, Elena A.; Shilov, Gennadiy V.; Tkachev, Valeriy V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1374
• a: 12.862 ± 0.003 Å
• b: 11.025 ± 0.002 Å
• c: 16.019 ± 0.003 Å
• α: 90°
• β: 112 ± 0.03°
• γ: 90°
• Cell volume: 2106.1 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2179
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No