Information card for entry 7128970

Structure parameters

• Formula: C7 H5 Cl N3 Se4
• Calculated formula: C7 H5 Cl N3 Se4
• SMILES: [Se]1[Se]C2=C([N]1)N(CC)C1=N[Se][Se]C1=C2Cl
• Title of publication: Low temperature insights into the crystal and magnetic structure of a neutral radical ferromagnet.
• Authors of publication: Robertson, Craig M.; Winter, Stephen M.; Howard, Judith A. K.; Probert, Michael R.; Oakley, Richard T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 79
• Pages of publication: 10238 - 10241
• a: 16.1915 ± 0.0004 Å
• b: 16.1915 ± 0.0004 Å
• c: 4.0757 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1068.5 ± 0.05 ų
• Cell temperature: 1.85 K
• Ambient diffraction temperature: 1.85 K
• Number of distinct elements: 5
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No