Information card for entry 4502149

Structure parameters

• Chemical name: 2,2'-methylenebis(4-nitrophenol)
• Formula: C13 H10 N2 O6
• Calculated formula: C13 H10 N2 O6
• SMILES: Oc1c(cc(cc1)N(=O)=O)Cc1c(O)ccc(c1)N(=O)=O
• Title of publication: Hirshfeld Surface Analysis of Substituted Phenols
• Authors of publication: Martin, Adam D.; Hartlieb, Karel J.; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5302
• a: 9.547 ± 0.007 Å
• b: 11.459 ± 0.004 Å
• c: 12.227 ± 0.006 Å
• α: 75.44 ± 0.03°
• β: 89.25 ± 0.05°
• γ: 71.88 ± 0.04°
• Cell volume: 1227.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.139
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No