Information card for entry 7032649

Structure parameters

• Chemical name: 4b
• Formula: C102 H164 B20 F12 N8 O34 Rh4 S4
• Calculated formula: C96 H124 B20 F12 N8 O24 Rh4 S4
• SMILES: c1cccc2[n]1[Rh]13456([N](=C2)c2c(c(c([N]7=Cc8[n](cccc8)[Rh]89%10%117(OC(=O)[C]7%12%13%14[BH]%15%16%17[BH]%18%19%20[BH]%21%22%23[BH]%24%25%26[BH]%27%28%29[BH]%15%18([C]%20%23%26%28C(=O)O[Rh]%15%18%20%23%26([n]%28ccccc%28C=[N]%15c%15c(c(c([N]%28=Cc%30[n](cccc%30)[Rh]%30%31%32%33%28(OC(=O)[C]%28%34%35%36[BH]%37%38%39[BH]%40%41%42[BH]%43%44%45[BH]%46%47%48[BH]%49%50%51[BH]%37%40([C]%42%45%48%50C(=O)O1)[BH]%36%39%51[BH]%35%47%49[BH]%34%44%46[BH]%28%38%41%43)[c]1([c]%30([c]%31([c]%32([c]%331C)C)C)C)C)c(c%15C)C)C)C)[c]1([c]%26([c]%23([c]%20([c]%181C)C)C)C)C)[BH]%14%17%29[BH]%13%25%27[BH]%12%22%24[BH]7%16%19%21)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)c(c2C)C)C)C)[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-].O.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O.O
• Title of publication: Construction of iridium and rhodium cyclometalated macrocycles based on p-carborane and N,N'-donor bridging ligands.
• Authors of publication: Shen, Xu-Yu; Zhang, Long; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 45
• Pages of publication: 17200 - 17208
• a: 13.1486 ± 0.0014 Å
• b: 18.488 ± 0.002 Å
• c: 30.333 ± 0.003 Å
• α: 90°
• β: 102.403 ± 0.002°
• γ: 90°
• Cell volume: 7201.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1591
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2777
• Weighted residual factors for all reflections included in the refinement: 0.3085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No