Information card for entry 7243995

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: 19.7947 ± 0.0004 Å
• b: 9.4219 ± 0.0002 Å
• c: 3.5826 ± 0.0001 Å
• α: 90 ± 0.0016°
• β: 98.7506 ± 0.0016°
• γ: 90 ± 0.0017°
• Cell volume: 660.39 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for significantly intense reflections: 4.4
• Goodness-of-fit parameter for all reflections included in the refinement: 4.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.5 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No