Information card for entry 7062613

Structure parameters

• Formula: C48 H54 Ho2 N12 O2
• Calculated formula: C48 H54 Ho2 N12 O2
• SMILES: [Ho]12345678([O]9CCCC9)([N](Cc9[nH]ccc9)=Cc9n1ccc9)n1cccc1C=[N]2C[c]12[cH]9[Ho]%10%11%12%13%141([O]1CCCC1)([n]32[cH]%14[cH]9%13)([n]14[cH]5[cH]6[cH]7[c]81C[N]%10=Cc1n%11ccc1)[N](Cc1[nH]ccc1)=Cc1n%12ccc1
• Title of publication: Organolanthanide η1- and η5-pyrrolyl half-sandwich compounds: synthesis, structures, and magnetic properties
• Authors of publication: She, Yeye; Lu, Yanhua; Jia, Chaohong; Li, Yahong; Zhang, Yi-Quan; Yao, Jin-lei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 33
• Pages of publication: 15650 - 15657
• a: 14.4788 ± 0.0006 Å
• b: 20.2131 ± 0.0008 Å
• c: 16.959 ± 0.0007 Å
• α: 90°
• β: 114.27 ± 0.001°
• γ: 90°
• Cell volume: 4524.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No