Information card for entry 2222412

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Bromophenyl)ethan-1-one semicarbazone
• Formula: C9 H10 Br N3 O
• Calculated formula: C9 H10 Br N3 O
• SMILES: Brc1ccc(cc1)/C(=N/NC(=O)N)C
• Title of publication: (<i>E</i>)-1-(4-Bromophenyl)ethan-1-one semicarbazone
• Authors of publication: Fun, Hoong-Kun; Goh, Jia Hao; Padaki, Mahesh; Malladi, Shridhar; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1591 - o1592
• a: 17.67 ± 0.0008 Å
• b: 7.3426 ± 0.0004 Å
• c: 7.9082 ± 0.0004 Å
• α: 90°
• β: 102.953 ± 0.003°
• γ: 90°
• Cell volume: 999.93 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2134
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes