Information card for entry 4074066

Structure parameters

• Formula: C42 H46 B2 N2 O2 Sm
• Calculated formula: C42 H46 B2 N2 O2 Sm
• SMILES: [B]1(=[CH]2[CH]3=[CH]([CH]4=[CH]15)[Sm]234516789([B]2(=[CH]1[CH]6=[CH]7[CH]8=[CH]92)N(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1)N(c1ccccc1)c1ccccc1
• Title of publication: Boratabenzene Derivatives of Divalent Samarium: Syntheses, Structures and Catalytic Reactivities of (C5H5BXPh2)2Sm(THF)2(X = N, P)
• Authors of publication: Cui, Peng; Chen, Yaofeng; Zeng, Xiaohua; Sun, Jie; Li, Guangyu; Xia, Wei
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 26
• Pages of publication: 6519
• a: 12.2105 ± 0.0011 Å
• b: 13.822 ± 0.0013 Å
• c: 23.156 ± 0.002 Å
• α: 90°
• β: 104.794 ± 0.002°
• γ: 90°
• Cell volume: 3778.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No