Information card for entry 1571722

Structure parameters

• Formula: C20 H24 Li2 N6 O12
• Calculated formula: C20 H24 Li2 N6 O12
• SMILES: [Li]12([OH2])(ON(=O)=[O]2)[O](=C2C=CNC=C2)[Li]2([OH2])(ON(=O)=[O]2)[O]1=C1C=CNC=C1.C1NC=CC(=O)C=1.C1NC=CC(=O)C=1
• Title of publication: Crystal clear: unveiling giant birefringence in organic–inorganic cocrystals
• Authors of publication: Li, Yang; Ok, Kang Min
• Journal of publication: Chemical Science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 10193 - 10199
• a: 8.212 ± 0.0006 Å
• b: 8.9624 ± 0.0006 Å
• c: 9.932 ± 0.0007 Å
• α: 82.101 ± 0.002°
• β: 68.227 ± 0.002°
• γ: 70.184 ± 0.002°
• Cell volume: 638.59 ± 0.08 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No