Information card for entry 7215260

Structure parameters

• Formula: C12 H9 Br N2 O
• Calculated formula: C12 H9 Br N2 O
• SMILES: c1(cccnc1)C(=O)Nc1c(cccc1)Br
• Title of publication: An organometallic complex revealing an unexpected, reversible, temperature induced SC–SC transformation
• Authors of publication: Taylor, Rupert G. D.; Yeo, Benjamin R.; Hallett, Andrew J.; Kariuki, Benson M.; Pope, Simon J. A.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4641
• a: 12.8722 ± 0.0004 Å
• b: 4.9256 ± 0.0002 Å
• c: 17.571 ± 0.0005 Å
• α: 90°
• β: 104.327 ± 0.002°
• γ: 90°
• Cell volume: 1079.41 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No