Information card for entry 1562696

Structure parameters

• Formula: C36 H26 Fe2
• Calculated formula: C36 H26 Fe2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]6[cH]1[cH]8[cH]72)c1cc2c3c(c1)ccc1cc([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)cc(c31)cc2
• Title of publication: Cyclophane with Eclipsed Pyrene Units Enables Construction of Spin Interfaces with Chemical Accuracy
• Authors of publication: Metzelaars, Marvin; Schneider, Claus M.; Rawson, Jeff; Bürgler, Daniel E.; Sanz, Sergio; Matthes, Frank; Kögerler, Paul; Hattori, Takuma; Schleicher, Sebastian; Borca, Bogdana
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.1819 ± 0.0004 Å
• b: 7.9345 ± 0.0002 Å
• c: 14.519 ± 0.0005 Å
• α: 90°
• β: 100.936 ± 0.003°
• γ: 90°
• Cell volume: 1264.77 ± 0.07 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No