Information card for entry 4110176

Structure parameters

• Formula: C258 H198 Mn15 N36 O60
• Calculated formula: C258 H135 Mn15 N36 O60
• SMILES: c12c(cccc1)C1=[N]3[Mn]45(O2)(OC(C#Cc2ccccc2)=[N]3[Mn]23([N]6=C(c7c(cccc7)O2)O[Mn]27([N]8=C(c9c(cccc9)O2)O[Mn]29([N]%10=C(c%11c(cccc%11)O2)O[Mn]2%11([N]%12=C(c%13c(cccc%13)O2)O[Mn]2%13([N]%12=C(C#Cc%12ccccc%12)O%11)([N]%11=C(c%12c(cccc%12)O2)O[Mn]2%12([N]%14=C(c%15c(cccc%15)O2)O[Mn]2%15([N]%16=C(c%17c(cccc%17)O2)O[Mn]2%17([N]%18=C(c%19c(cccc%19)O2)O[Mn]2%19([N]%20=C(c%21c(cccc%21)O2)O[Mn]2%21([N]%22=C(c%23c(cccc%23)O2)O[Mn]2%23([N]%24=C(c%25c(cccc%25)O2)O[Mn]2%25([N]%26=C(c%27c(cccc%27)O2)O[Mn]2%27([N]%28=C(c%29c(cccc%29)O2)O[Mn]2%29([N](=C(c%30c(cccc%30)O2)O5)[N]4=C(C#Cc2ccccc2)O%29)([N]%28=C(C#Cc2ccccc2)O%27)[O]=CN(C)C)([N]%26=C(C#Cc2ccccc2)O%25)[OH2])([N]%24=C(C#Cc2ccccc2)O%23)[O]=CN(C)C)([N]%22=C(C#Cc2ccccc2)O%21)[OH2])([N]%20=C(C#Cc2ccccc2)O%19)[OH2])([N]%18=C(C#Cc2ccccc2)O%17)[O]=CN(C)C)([N]%16=C(C#Cc2ccccc2)O%15)[OH2])([N]%14=C(C#Cc2ccccc2)O%12)[O]=CN(C)C)([N]%11=C(C#Cc2ccccc2)O%13)[OH2])[OH2])([N]%10=C(C#Cc2ccccc2)O9)[O]=CN(C)C)([N]8=C(C#Cc2ccccc2)O7)[OH2])([N]6=C(C#Cc2ccccc2)O3)[O]=CN(C)C)(O1)[OH2])[OH2]
• Title of publication: A Chiral Pentadecanuclear Metallamacrocycle with a Sextuple Twisted Möbius Topology
• Authors of publication: Rohith P. John; Mira Park; Dohyun Moon; Kyungjin Lee; Seunghee Hong; Yang Zou; Chang Seop Hong; Myoung Soo Lah
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14142 - 14143
• a: 27.816 ± 0.004 Å
• b: 27.816 ± 0.004 Å
• c: 26.484 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17746 ± 5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1341
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2418
• Weighted residual factors for all reflections included in the refinement: 0.2676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No