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Information card for entry 1543759
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1543759.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 8 |
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Formula | C74.75 H73.75 Cl4.25 N5 Ni O |
Calculated formula | C74.75 H73.75 Cl4.25 N5 Ni O |
SMILES | [Ni]123[n]4c5=C(c6cc(cc(c6)C(C)(C)C)C(C)(C)C)c6n3c(C(=c3[n]2c(C(=c2n1c1=C7N8c9c(c(c5Cl)c47)cccc9Oc4cccc(c1c2Cl)c84)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6.ClC(Cl)Cl |
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 | 18.141 ± 0.003 Å |
b | 20.0791 ± 0.0019 Å |
c | 20.299 ± 0.002 Å |
α | 62.0374 ± 0.001° |
β | 79.03 ± 0.016° |
γ | 87.782 ± 0.014° |
Cell volume | 6400.6 ± 1.4 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1256 |
Residual factor for significantly intense reflections | 0.0791 |
Weighted residual factors for significantly intense reflections | 0.2204 |
Weighted residual factors for all reflections included in the refinement | 0.2451 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
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/1543759.html
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