Information card for entry 7061149

Structure parameters

• Formula: C10 H12 N2 O2
• Calculated formula: C10 H12 N2 O2
• SMILES: O(C(=O)c1[nH]c2c(n(cc2)C)c1)CC
• Title of publication: Synthesis and fluorescence properties of unsymmetrical 1,4-dihydropyrrolo[3,2-b]pyrrole dyes
• Authors of publication: Kubota, Yasuhiro; Koide, Kenta; Mizuno, Yuka; Nakazawa, Masato; Inuzuka, Toshiyasu; Funabiki, Kazumasa; Sato, Hiroyasu; Matsui, Masaki
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1533 - 1542
• a: 6.1321 ± 0.0001 Å
• b: 9.9927 ± 0.0001 Å
• c: 15.3343 ± 0.0001 Å
• α: 90°
• β: 90.225 ± 0.001°
• γ: 90°
• Cell volume: 939.621 ± 0.019 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No