Information card for entry 4082316

Structure parameters

• Formula: C92 H102 F12 N8 O15 Rh4 S4
• Calculated formula: C92 H96 F12 N8 O12 Rh4 S4
• SMILES: [Rh]123456([n]7ccccc7C7=C2c2[n]([Rh]89%10%117([n]7ccc(cc7)C=Cc7cc[n]([Rh]%12%13%14%15%16([n]%17c(C%18=C%12c%12[n]([Rh]%19%20%21%22%18([n]%18ccc(C=Cc%23cc[n]1cc%23)cc%18)[c]1([c]%19([c]%20([c]%21([c]%221C)C)C)C)C)cccc%12)cccc%17)[c]1([c]%13([c]%14([c]%15([c]%161C)C)C)C)C)cc7)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)cccc2)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].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: 15.987 ± 0.006 Å
• b: 34.473 ± 0.013 Å
• c: 19.523 ± 0.008 Å
• α: 90°
• β: 101.423 ± 0.006°
• γ: 90°
• Cell volume: 10546 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1308
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No