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Information card for entry 1543756
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1543756.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2Ni |
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Formula | C77 H77 Cl2.99 N6 Ni |
Calculated formula | C77.002 H77 Cl2.994 N6.002 Ni |
SMILES | [Ni]123n4c5=C(c6[n]1c(=C(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1n3c(C(=c3[n]2c2C7N(c8c(c(c5)c4=7)cccc8)c4c(c2c3)cccc4)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl.N#CC |
Title of publication | Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations. |
Authors of publication | Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro |
Journal of publication | Chemical science |
Year of publication | 2017 |
Journal volume | 8 |
Journal issue | 1 |
Pages of publication | 189 - 199 |
a | 36.653 ± 0.007 Å |
b | 21.504 ± 0.004 Å |
c | 17.115 ± 0.003 Å |
α | 90° |
β | 98.833 ± 0.007° |
γ | 90° |
Cell volume | 13330 ± 4 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0969 |
Residual factor for significantly intense reflections | 0.0768 |
Weighted residual factors for significantly intense reflections | 0.226 |
Weighted residual factors for all reflections included in the refinement | 0.2444 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1543756.html
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