Information card for entry 7045373

Structure parameters

• Formula: C104 H124 F12 N4 O36 Rh4 S4
• Calculated formula: C100 H100 N4 O12 Rh4
• SMILES: C12=[O][Rh]34567(OC1=[O][Rh]189%10([n]%11ccc(cc%11)/C=C/C%11%12OOC(c%13c%11cccc%13)(c%11ccccc%12%11)/C=C/c%11cc[n](cc%11)[Rh]%11%12%13%14%15(OC%16=[O][Rh]%17%18%19%20([n]%21ccc(cc%21)/C=C/C%21%22OOC(c%23c%21cccc%23)(c%21ccccc%22%21)/C=C/c%21cc[n]3cc%21)(OC%16=[O]%11)[c]3([c]%17([c]%18([c]%19([c]%203C)C)C)C)C)[c]3([c]%15([c]%14([c]%13([c]%123C)C)C)C)C)(O2)[c]2([c]1([c]9([c]%10([c]82C)C)C)C)C)[c]1([c]5([c]6([c]7([c]41C)C)C)C)C
• Title of publication: Light-initiated reversible conversion of macrocyclic endoperoxides derived from half-sandwich rhodium-based metallarectangles.
• Authors of publication: Shan, Wei-Long; Gao, Wen-Xi; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 8
• Pages of publication: 2769 - 2777
• a: 37.892 ± 0.004 Å
• b: 16.239 ± 0.0015 Å
• c: 27.209 ± 0.005 Å
• α: 90°
• β: 130.389 ± 0.005°
• γ: 90°
• Cell volume: 12752 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1968
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.3393
• Weighted residual factors for all reflections included in the refinement: 0.3932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No