Information card for entry 7243996

Structure parameters

• Chemical name: 4,4'-dinitrobiphenyl:biphenyl
• Formula: C10 H7 N O2
• Calculated formula: C24 H18 N2 O4
• Title of publication: Une étude cristallographique: superspace description of a commensurate composite cocrystal of 4,4′-dinitrobiphenyl and biphenyl
• Authors of publication: Rekis, Toms; Ramakrishnan, Sitaram; Kotla, Surya Rohith; Bao, Jin-Ke; Eisele, Claudio; Schönleber, Andreas; Noohinejad, Leila; Paulmann, Carsten; Tolkiehn, Martin; van Smaalen, Sander
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 512 - 517
• a: 19.7858 ± 0.0008 Å
• b: 9.397 ± 0.0005 Å
• c: 3.5684 ± 0.0002 Å
• α: 89.986 ± 0.004°
• β: 98.729 ± 0.004°
• γ: 89.982 ± 0.004°
• Cell volume: 655.78 ± 0.06 ų
• Cell temperature: 20 K
• Ambient diffraction temperature: 20 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: C 1
• Hall space group symbol: C 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for significantly intense reflections: 3.96
• Goodness-of-fit parameter for all reflections included in the refinement: 3.73
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.5 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No