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Information card for entry 4122731
Preview
Coordinates | 4122731.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C168 H144 Fe4 N48 O16 S4 |
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Calculated formula | C168 H144 Fe4 N48 |
SMILES | C1c2cccc[n]2[Fe]2345[N]=1c1ccc(cc1)N(C)c1nc6N(c7ccc([N]8=Cc9cccc[n]9[Fe]9%10%118[n]8ccccc8C=[N]%10c8ccc(N(C)c%10nc(N(c%12ccc([N]5=Cc5cccc[n]35)cc%12)C)nc(N(c3ccc([N]5=Cc%12cccc[n]%12[Fe]%12%13%145[n]5ccccc5C=[N]%12c5ccc(N(C)c%12nc(N(c%15ccc([N]%16=Cc%17cccc[n]%17[Fe]%17%18%16([n]%16ccccc%16C=[N]%17c%16ccc(N(C)c%17nc(N(c%19ccc([N]%14=Cc%14cccc[n]%13%14)cc%19)C)nc(N(c%13ccc([N]4=Cc4cccc[n]24)cc%13)C)n%17)cc%16)[n]2ccccc2C=[N]%18c2ccc(N(C)c(n1)n6)cc2)cc%15)C)nc(N(c1ccc([N]%11=Cc2cccc[n]92)cc1)C)n%12)cc5)cc3)C)n%10)cc8)cc7)C |
Title of publication | Solvent Effects upon Guest Binding and Dynamics of a Fe(II)4L4 Cage. |
Authors of publication | Bolliger, Jeanne L.; Ronson, Tanya K.; Ogawa, Masahiro; Nitschke, Jonathan R. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 41 |
Pages of publication | 14545 |
a | 22.7502 ± 0.0009 Å |
b | 22.7502 ± 0.0009 Å |
c | 22.7502 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 11774.9 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 197 |
Hermann-Mauguin space group symbol | I 2 3 |
Hall space group symbol | I 2 2 3 |
Residual factor for all reflections | 0.0971 |
Residual factor for significantly intense reflections | 0.0802 |
Weighted residual factors for significantly intense reflections | 0.213 |
Weighted residual factors for all reflections included in the refinement | 0.2288 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4122731.html
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