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Information card for entry 7223878
Preview
Coordinates | 7223878.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | phthalonitrile |
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Formula | C30 H12 N6 O3 |
Calculated formula | C30 H12 N6 O3 |
SMILES | C(#N)c1c(C#N)cc(cc1)Oc1cc(cc(c1)Oc1ccc(C#N)c(C#N)c1)Oc1cc(C#N)c(C#N)cc1 |
Title of publication | A library of dimeric and trimeric phthalonitriles linked by a single aromatic ring: comparative structural and DFT investigations |
Authors of publication | Köç, Muzaffer; Zorlu, Yunus; İşci, Ümit; Berber, Savaş; Ahsen, Vefa; Dumoulin, Fabienne |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 8 |
Pages of publication | 1416 |
a | 14.4563 ± 0.0014 Å |
b | 24.746 ± 0.002 Å |
c | 14.626 ± 0.002 Å |
α | 90° |
β | 112.294 ± 0.006° |
γ | 90° |
Cell volume | 4841.1 ± 0.9 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1219 |
Residual factor for significantly intense reflections | 0.0539 |
Weighted residual factors for significantly intense reflections | 0.1045 |
Weighted residual factors for all reflections included in the refinement | 0.1294 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
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/7223878.html
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