Information card for entry 1514871

Structure parameters

• Formula: C114.75 H48.75 Cl0.75 N4 Ni Sm
• Calculated formula: C114.86 H48.86 Cl0.684 N4 Ni Sm0.996
• SMILES: [Ni]123[n]4c5C=c6n3c(=Cc3[n]2c(=Cc2n1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.c12c3c4c5c6c3c3c7c8c6c6c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c%23c%20c%17c%17c(c1%23)c4c1c(c%11c%14c1c%16%17)c59)c2c3c1c%22c2c%21c3c%19c4c5c9c3c3c%11c9c9c(c5c%13c%15c%184)c%12c4c9c5c%11c(c8c5c6c%104)c(c23)c71.[Sm].c1ccccc1
• Title of publication: Structural and electrochemical studies of Sm@D3h-C74 reveal a weak metal-cage interaction and a small band gap species.
• Authors of publication: Xu, Wei; Hao, Yajuan; Uhlik, Filip; Shi, Zujin; Slanina, Zdenêk; Feng, Lai
• Journal of publication: Nanoscale
• Year of publication: 2013
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 10409 - 10413
• a: 25.082 ± 0.006 Å
• b: 14.877 ± 0.003 Å
• c: 19.229 ± 0.004 Å
• α: 90°
• β: 93.881 ± 0.003°
• γ: 90°
• Cell volume: 7159 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.3312
• Weighted residual factors for all reflections included in the refinement: 0.3365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No