Information card for entry 2204799

Structure parameters

• Chemical name: 2,2'-dinitrodibenzyl
• Formula: C14 H12 N2 O4
• Calculated formula: C14 H12 N2 O4
• SMILES: c1(c(cccc1)N(=O)=O)CCc1c(cccc1)N(=O)=O
• Title of publication: 2,2'-Dinitrodibenzyl
• Authors of publication: Hemmige S. Yathirajan; Basavegowda Nagaraj; Padmarajaiah Nagaraja; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2455 - o2456
• a: 7.5678 ± 0.0008 Å
• b: 14.4964 ± 0.0016 Å
• c: 5.9874 ± 0.0005 Å
• α: 90°
• β: 108.607 ± 0.006°
• γ: 90°
• Cell volume: 622.52 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes