Information card for entry 1563363

Structure parameters

• Formula: C15 H7 Cl2 N4 O2
• Calculated formula: C15 H7 Cl2 N4 O2
• SMILES: ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.[n+]1(ccc(cc1)C#N)C
• Title of publication: Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure
• Authors of publication: Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka
• Journal of publication: IUCrJ
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 4
• a: 6.8717 ± 0.0001 Å
• b: 10.105 ± 0.0001 Å
• c: 20.5512 ± 0.0002 Å
• α: 90°
• β: 94.688 ± 0.001°
• γ: 90°
• Cell volume: 1422.27 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No