Information card for entry 1556890

Structure parameters

• Formula: C54 H40 Cu2 F2 N2 O8
• Calculated formula: C54 H40 Cu2 F2 N2 O8
• SMILES: c1cc(cc[n]1[Cu]1234[O]=C(c5ccccc5)O[Cu]4([n]4ccc(cc4)/C=C/c4ccccc4F)([O]=C(O2)c2ccccc2)(OC(=[O]3)c2ccccc2)[O]=C(O1)c1ccccc1)/C=C/c1ccccc1F
• Title of publication: Extraordinary anisotropic thermal expansion in photosalient crystals
• Authors of publication: Yadava, Khushboo; Gallo, Gianpiero; Bette, Sebastian; Mulijanto, Caroline Evania; Karothu, Durga Prasad; Park, In-Hyeok; Medishetty, Raghavender; Naumov, Panče; Dinnebier, Robert E.; Vittal, Jagadese J.
• Journal of publication: IUCrJ
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 83 - 89
• a: 24.9699 ± 0.0008 Å
• b: 12.1074 ± 0.0004 Å
• c: 15.4675 ± 0.0004 Å
• α: 90°
• β: 108.809 ± 0.001°
• γ: 90°
• Cell volume: 4426.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No