Information card for entry 4082315

Structure parameters

• Formula: C108 H140 F12 N8 O18 Rh4 S4
• Calculated formula: C92 H96 F12 N8 O12 Rh4 S4
• SMILES: C12=C3c4cccc[n]4[Rh]45672([n]2ccc(C=Cc8cc[n](cc8)[Rh]89%10%11%12(C%13=C(c%14cccc[n]8%14)[Rh]8%14%15%16([n]%17ccccc%13%17)([n]%13ccc(C=Cc%17cc[n](cc%17)[Rh]%17%18%19%203([n]3c1cccc3)[c]1([c]%17([c]%18([c]%19([c]%201C)C)C)C)C)cc%13)[c]1([c]8([c]%14([c]%15([c]%161C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)cc2)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Isomers of Cyclometalated Macrocycles Constructed through Olefinic C‒H Activation
• Authors of publication: Zhang, Long; Li, Hao; Weng, Lin-Hong; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 587
• a: 23.317 ± 0.003 Å
• b: 14.8917 ± 0.0016 Å
• c: 16.624 ± 0.0018 Å
• α: 90°
• β: 98.888 ± 0.002°
• γ: 90°
• Cell volume: 5703 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No