Information card for entry 4072327

Structure parameters

• Formula: C75 H68 B4 Cl2 N4 Y2
• Calculated formula: C75 H68 B4 Cl2 N4 Y2
• SMILES: [Y]123456789%10%11([Cl][Y]%12%13%14%15%16%17%18%19%20%21([Cl]1)([CH]1=[B]%20(N(c%20ccccc%20)c%20ccccc%20)[CH]%13=[CH]%12[CH]%18=[CH]%191)[CH]1=[B]%21(N(c%12ccccc%12)c%12ccccc%12)[CH]%17=[CH]%16[CH]%15=[CH]%141)([CH]1=[CH]2[CH]3=[CH]4[CH]5=[B]1%10N(c1ccccc1)c1ccccc1)[CH]1=[CH]6[CH]7=[CH]8[CH]9=[B]1%11N(c1ccccc1)c1ccccc1.c1cccc(c1)C
• Title of publication: Reactions of Boratabenzene Yttrium Complexes with KN(SiMe3)2: Salt Elimination and π-Ligand Displacement
• Authors of publication: Yuan, Yuanyuan; Chen, Yaofeng; Li, Guangyu; Xia, Wei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6307
• a: 11.8415 ± 0.0011 Å
• b: 11.8468 ± 0.0011 Å
• c: 24.244 ± 0.002 Å
• α: 90°
• β: 101.164 ± 0.002°
• γ: 90°
• Cell volume: 3336.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No