Information card for entry 7225159

Structure parameters

• Formula: C10 H8 Br2 N2 Zn
• Calculated formula: C10 H8 Br2 N2 Zn
• SMILES: [Zn]1(Br)(Br)[n]2ccccc2c2[n]1cccc2
• Title of publication: Fine-tuning of a thermosalient phase transition by solid solutions
• Authors of publication: Nauha, Elisa; Naumov, Panče; Lusi, Matteo
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 4699
• a: 7.882 ± 0.006 Å
• b: 9.046 ± 0.007 Å
• c: 9.355 ± 0.007 Å
• α: 114.689 ± 0.014°
• β: 95.786 ± 0.016°
• γ: 95.861 ± 0.015°
• Cell volume: 595.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1121
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No