Information card for entry 7222256

Structure parameters

• Formula: C22 H22 N2 O8
• Calculated formula: C22 H22 N2 O8
• SMILES: C1(=O)c2c(cccc2C(=O)c2c1cccc2C(=O)O)C(=O)O.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Electrochemical lithiation-induced polymorphism of anthraquinone derivatives observed by operando X-ray diffraction.
• Authors of publication: Silberstein, Katharine E.; Pastore, James P.; Zhou, Weidong; Potash, Rebecca A.; Hernández-Burgos, Kenneth; Lobkovsky, Emil B.; Abruña, Héctor D
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 27665 - 27671
• a: 12.817 ± 0.0011 Å
• b: 7.3554 ± 0.0006 Å
• c: 11.1126 ± 0.0008 Å
• α: 90°
• β: 98.49 ± 0.003°
• γ: 90°
• Cell volume: 1036.15 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No