Information card for entry 1556892

Structure parameters

• Formula: C54 H40 Cu2 F2 N2 O8
• Calculated formula: C54 H40 Cu2 F2 N2 O8
• SMILES: [Cu]1234([O]=C(O[Cu]2([O]=C(O1)c1ccccc1)(OC(=[O]3)c1ccccc1)[O]=C(O4)c1ccccc1)c1ccccc1)[n]1ccc(cc1)[C@H]1[C@H](c2ccccc2F)[C@@H]([C@H]1c1ccccc1F)c1cc[n](cc1)[Cu]1234[O]=C(c5ccccc5)O[Cu]4([O]=C(O3)c3ccccc3)(OC(=[O]1)c1ccccc1)([O]=C(O2)c1ccccc1)[n]1ccc(cc1)[C@H]1[C@H](c2ccccc2F)[C@@H]([C@H]1c1ccccc1F)c1ccncc1
• 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: 10.3725 ± 0.0005 Å
• b: 11.0398 ± 0.0005 Å
• c: 12.0294 ± 0.0005 Å
• α: 71.354 ± 0.001°
• β: 66.229 ± 0.001°
• γ: 65.356 ± 0.001°
• Cell volume: 1126.6 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No