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Information card for entry 7114563
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7114563.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H12 N4 |
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Calculated formula | C21 H12 N4 |
SMILES | c1(ccc(cc1)C#N)N(c1ccc(cc1)C#N)c1ccc(cc1)C#N |
Title of publication | Charge instability of symmetry broken dipolar states in quadrupolar and octupolar triphenylamine derivatives |
Authors of publication | Shanmugam Easwaramoorthi; Pichandi Thamaraiselvi; Kumaraguru Duraimurugan; Arockiam Jesin Beneto; Ayyanar Siva; Balachandran Unni Nair |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 6902 |
a | 8.165 ± 0.0004 Å |
b | 11.636 ± 0.0005 Å |
c | 17.565 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1668.81 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0446 |
Residual factor for significantly intense reflections | 0.0344 |
Weighted residual factors for significantly intense reflections | 0.0842 |
Weighted residual factors for all reflections included in the refinement | 0.0924 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7114563.html
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Users of the data should acknowledge the original authors of the
structural data.