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Information card for entry 4515378
Preview
Coordinates | 4515378.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C268 H248 Cu24 N10 O144 |
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Calculated formula | C268 H248 Cu24 N10 O144 |
SMILES | [Cu]1234([O]=C5c6cc(cc(c6)OCC)C6=[O][Cu]789([Cu]%10%11([O]=C(c%12cc(cc(c%12)C%12=[O][Cu]%13%14%15([Cu]%16%17([O]=C(c%18cc(cc(c%18)C%18=[O][Cu]%19%20%21([Cu]%22([O]=C(c%23cc(cc(c%23)C%23=[O][Cu]%24%25%26([Cu]%27%28([O]=C(c%29cc(cc(c%29)C%29=[O][Cu]%30%31%32([Cu]%33([O]=C(c%34cc(cc(C(=[O]1)O[Cu]13([O]=C(c3cc(cc(c3)C3=[O][Cu]%35%36%37([Cu]%38%39(O3)([O]=C(c3cc(cc(c3)C3=[O][Cu]%40%41%42([Cu]([O]=C(c%43cc(cc(c%43)C%43=[O][Cu]%44%45%46([Cu]%47([O]=C(c%48cc(cc(C%49=[O][Cu]%50%51%52([O]=C(c%53cc(cc(C(=[O]%26)O%28)c%53)OCC)O[Cu]%50([O]=C(c%26cc(cc(c%26)C%26=[O][Cu]%28%50%53([Cu]([O]=C(c%54cc(cc(c%54)C%54=[O][Cu]%55%56%57([O]=C(c%58cc(cc(C(O%25)=[O]%27)c%58)OCC)O[Cu]%56([O]=C(c%25cc(C(=[O]%32)O%33)cc(c%25)OCC)O%55)([O]=C(c%25cc(cc(c%25)C(=[O]%37)O%39)OCC)O%57)(O%54)[O]=CN(C)C)[OH2])OCC)O%28)(OC(c%25cc(cc(c%25)C(O%36)=[O]%38)OCC)=[O]%50)([O]=C(c%25cc(cc(c%25)C(=[O]%45)O%47)OCC)O%53)(O%26)[O]=CN(C)C)[OH2])OCC)O%51)(O%49)([O]=C(c%25cc(cc(c%25)C(=[O]%21)O%22)OCC)O%52)[O]=CN(C)C)[OH2])c%48)OCC)O%44)(O%43)([OH2])[O]=C(c%21cc(cc(c%21)C(O%15)=[O]%17)OCC)O%46)[OH2])OCC)O%40)(O3)([O]=CN(C)C)(OC(c3cc(cc(c3)C(=[O]%14)O%16)OCC)=[O]%41)[O]=C(c3cc(cc(c3)C(O4)=[O]1)OCC)O%42)[OH2])OCC)O%35)[O]=CN(C)C)[OH2])OCC)O2)(O5)[O]=CN(C)C)c%34)OCC)O%30)([O]=C(c1cc(cc(C(O9)=[O]%11)c1)OCC)O%31)(O%29)[OH2])[OH2])OCC)O%24)(O%23)[O]=CN(C)C)[OH2])OCC)O%19)([O]=C(c1cc(cc(C(=[O]8)O%10)c1)OCC)O%20)(O%18)[O]=CN(C)C)[OH2])OCC)O%13)(O%12)[O]=CN(C)C)[OH2])OCC)O7)(O6)[O]=CN(C)C)[OH2])[OH2] |
Title of publication | Ligand-Based Phase Control in Porous Molecular Assemblies. |
Authors of publication | Barreda, Omar; Bannwart, Gianluca; Yap, Glenn P. A.; Bloch, Eric D. |
Journal of publication | ACS applied materials & interfaces |
Year of publication | 2018 |
Journal volume | 10 |
Journal issue | 14 |
Pages of publication | 11420 - 11424 |
a | 23.5934 ± 0.0015 Å |
b | 23.6713 ± 0.0017 Å |
c | 23.9591 ± 0.0016 Å |
α | 106.65 ± 0.005° |
β | 97.08 ± 0.005° |
γ | 113.638 ± 0.005° |
Cell volume | 11303.6 ± 1.5 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1507 |
Residual factor for significantly intense reflections | 0.1097 |
Weighted residual factors for significantly intense reflections | 0.3157 |
Weighted residual factors for all reflections included in the refinement | 0.3433 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4515378.html
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Users of the data should acknowledge the original authors of the
structural data.