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Information card for entry 4126323
Preview
Coordinates | 4126323.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C174 H184 N12 Ni3 O2 |
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Calculated formula | C174 H184 N12 Ni3 O2 |
SMILES | [Ni]123n4c5=C(c6cc(C(C)(C)C)cc(c6)C(C)(C)C)c6[n]2c2c(c6)C(=O)c6c7[n]8[Ni]9%10n%11c%12c(c%13c(n3c(c%13)C(=c3[n]1c1c%13c4c(c5)C(=O)c4c5n%14[Ni]%15%16[n]%17c(c%135)c(c1c3)cc%17=C(c1n%15c(C(=c3[n]%16c(C(=c%14c4)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c2c7%12)cc%11=C(c1[n]%10c(=C(c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2n9c(C(=c8c6)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc2)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C |
Title of publication | Porphyrin Arch-Tapes: Synthesis, Contorted Structures, and Full Conjugation. |
Authors of publication | Fukui, Norihito; Kim, Taeyeon; Kim, Dongho; Osuka, Atsuhiro |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 26 |
Pages of publication | 9075 - 9088 |
a | 20.499 ± 0.008 Å |
b | 22.937 ± 0.007 Å |
c | 23.325 ± 0.01 Å |
α | 74.83 ± 0.02° |
β | 83.7 ± 0.04° |
γ | 80.25 ± 0.05° |
Cell volume | 10407 ± 7 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 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 | 0.158 |
Residual factor for significantly intense reflections | 0.0994 |
Weighted residual factors for significantly intense reflections | 0.2642 |
Weighted residual factors for all reflections included in the refinement | 0.2898 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 1.54187 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/4126323.html
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