Information card for entry 7132345

Structure parameters

• Formula: C92 H116 Cu N4 O8
• Calculated formula: C92 H116 Cu N4 O8
• SMILES: [Cu]123n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(cc2)C(=c4cc5)c1ccc(cc1)C(=O)OCCCCCCCCCCC)c1ccc(cc1)C(=O)OCCCCCCCCCCC)c1ccc(cc1)C(=O)OCCCCCCCCCCC)cc6)c1ccc(cc1)C(=O)OCCCCCCCCCCC
• Title of publication: Molecular elastic crystals exhibiting slow magnetic relaxations
• Authors of publication: Kato, Hinako; Horii, Yoji; Noguchi, Mariko; Fujimori, Hiroki; Kajiwara, Takashi
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 9.2061 ± 0.0004 Å
• b: 16.8734 ± 0.0006 Å
• c: 25.5653 ± 0.0007 Å
• α: 89.054 ± 0.003°
• β: 83.014 ± 0.003°
• γ: 81.318 ± 0.003°
• Cell volume: 3896.6 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2104
• Weighted residual factors for all reflections included in the refinement: 0.2897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No