Information card for entry 4109747

Structure parameters

• Formula: C78 H168 K4 N14 O24 Pd2 Sn18
• Calculated formula: C78 H168 K4 N14 O24 Pd2 Sn18
• SMILES: [K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.NCCN.NCCN.[Pd]12345[Sn]67[Sn]82[Sn]26[Sn]3([Sn]3[Pd]69%10([Sn][Sn]3[Sn]7)[Sn]37[Sn][Sn]([Sn]1[Sn]16[Sn]6%10[Sn]93[Sn]716)[Sn]4)[Sn]582.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.NCCN
• Title of publication: Pd2@Sn184-: Fusion of Two Endohedral Stannaspherenes
• Authors of publication: Zhong-Ming Sun; Hai Xiao; Jun Li; Lai-Sheng Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9560 - 9561
• a: 14.913 ± 0.003 Å
• b: 15.93 ± 0.003 Å
• c: 16.27 ± 0.003 Å
• α: 115.71 ± 0.03°
• β: 98.62 ± 0.03°
• γ: 100.53 ± 0.03°
• Cell volume: 3307.3 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No