Information card for entry 7060722

Structure parameters

• Formula: C10 H15 Cl2 Cu N5 O
• Calculated formula: C10 H15 Cl2 Cu N5 O
• SMILES: [Cu]12(Cl)(Cl)[N](O)=C(C(=[N]1Nc1[n]2c(cc(n1)C)C)C)C
• Title of publication: Unprecedented interplay of antiferro- and ferromagnetic exchange interactions through intermolecular hydrogen bonds in mononuclear Cu(ii) complexes
• Authors of publication: Tupolova, Yulia P.; Levchenkov, Sergey I.; Popov, Leonid D.; Lebedev, Vladimir E.; Minin, Vadim V.; Efimov, Nikolay N.; Lazarenko, Vladimir A.; Zubavichus, Yan V.; Zubenko, Alexander A.; Shcherbakov, Igor N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 12236 - 12246
• a: 6.8717 ± 0.0014 Å
• b: 23.169 ± 0.005 Å
• c: 9.1083 ± 0.0018 Å
• α: 90°
• β: 93.73 ± 0.03°
• γ: 90°
• Cell volume: 1447.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1214
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.233
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.9626 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No