Information card for entry 1562695

Structure parameters

• Formula: C52 H32 Fe2
• Calculated formula: C52 H32 Fe2
• SMILES: c1c2cc3ccc4cc(cc5ccc1c3c45)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)c1cc3ccc4cc(cc5ccc(c1)c3c45)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]32[cH]8[cH]7[cH]9[cH]13
• 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: 10.6986 ± 0.0003 Å
• b: 10.1128 ± 0.0002 Å
• c: 15.0273 ± 0.0004 Å
• α: 90°
• β: 94.84 ± 0.002°
• γ: 90°
• Cell volume: 1620.05 ± 0.07 ų
• Cell temperature: 101 ± 3 K
• Ambient diffraction temperature: 101 ± 3 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: 0.0968
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No