Information card for entry 7150063

Structure parameters

• Formula: C22 H18 Br N3 O
• Calculated formula: C22 H18 Br N3 O
• SMILES: Brc1ccc(N\N=C(/C(=N/c2ccccc2)/C)C(=O)c2ccccc2)cc1
• Title of publication: Solution and solid state structure and tautomerism of azo coupled enaminone derivatives of benzoylacetone.
• Authors of publication: Simůnek, Petr; Bertolasi, Valerio; Pesková, Markéta; Machácek, Vladimír; Lycka, Antonín
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 1217 - 1226
• a: 9.3969 ± 0.0003 Å
• b: 10.5034 ± 0.0003 Å
• c: 10.5516 ± 0.0004 Å
• α: 71.075 ± 0.001°
• β: 88.902 ± 0.002°
• γ: 81.541 ± 0.001°
• Cell volume: 973.97 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0409
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No