Information card for entry 7129106

Structure parameters

• Formula: C13 H10 Br N3
• Calculated formula: C13 H10 Br N3
• SMILES: Brc1cnc(c2n(C)c3ccccc3n2)cc1
• Title of publication: Self-assembly of a trigonal bipyramidal architecture with stabilisation of iron in three spin states.
• Authors of publication: Taylor, Lauren L. K.; Vitorica-Yrezabal, Iñigo J; Borilović, Ivana; Tuna, Floriana; Riddell, Imogen A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 85
• Pages of publication: 11252 - 11255
• a: 11.4679 ± 0.0011 Å
• b: 3.8858 ± 0.0004 Å
• c: 24.813 ± 0.003 Å
• α: 90°
• β: 95.936 ± 0.01°
• γ: 90°
• Cell volume: 1099.8 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.1171
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No