Information card for entry 2012554

Structure parameters

• Common name: 5NBD
• Chemical name: 4-nitro-7-(pyrrolidin-1-yl)-2,1,3-benzoxadiazole
• Formula: C10 H10 N4 O3
• Calculated formula: C10 H10 N4 O3
• SMILES: o1nc2c(n1)c(N1CCCC1)ccc2N(=O)=O
• Title of publication: 4-Amino derivatives of 7-nitro-2,1,3-benzoxadiazole: the effect of the amino moiety on the structure of fluorophores
• Authors of publication: Saha, Satyen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o174 - o177
• a: 7.0305 ± 0.0012 Å
• b: 7.686 ± 0.002 Å
• c: 18.951 ± 0.004 Å
• α: 90°
• β: 93.69 ± 0.02°
• γ: 90°
• Cell volume: 1021.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.084
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes