Information card for entry 1549989

Structure parameters

• Chemical name: 3-[2-(3-Nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione
• Formula: C11 H11 N3 O4
• Calculated formula: C11 H11 N3 O4
• SMILES: O=C(C)/C(=N\Nc1cc(N(=O)=O)ccc1)C(=O)C
• Title of publication: 3-[2-(3-Nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione
• Authors of publication: Marten, Jan; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: x181344
• a: 10.1251 ± 0.0005 Å
• b: 11.1335 ± 0.0006 Å
• c: 15.9006 ± 0.0008 Å
• α: 102.745 ± 0.003°
• β: 101.1 ± 0.003°
• γ: 101.52 ± 0.003°
• Cell volume: 1659.74 ± 0.15 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes