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Information card for entry 7204565
Preview
Coordinates | 7204565.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H36 Cl2 N16 |
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Calculated formula | C54 H36 Cl2 N16 |
SMILES | C(#N)C(=C1C=CC(C=C1)=C(C#N)C#N)C#N.c12ccccc2nc([nH]1)c1[nH]c2ccccc2n1.[nH]1c(nc2ccccc12)c1[nH]c2ccccc2[nH+]1.[Cl-].[nH]1c(nc2ccccc12)c1[nH]c2ccccc2[nH+]1.[Cl-] |
Title of publication | Hydrogen-bonded supramolecular (2,2'-bi-1H-benzimidazole)(2-(2-1H-benzimidazolyl)-1H-benzimidazolium+)2(Cl‒) as an electron donor in a TCNQ complex |
Authors of publication | Akutagawa, Tomoyuki; Hasegawa, Tatsuo; Nakamura, Takayoshi; Saito, Gunzi |
Journal of publication | CrystEngComm |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 10 |
Pages of publication | 54 |
a | 8.135 ± 0.002 Å |
b | 12.011 ± 0.003 Å |
c | 12.048 ± 0.002 Å |
α | 79.86 ± 0.01° |
β | 89.486 ± 0.005° |
γ | 78.146 ± 0.006° |
Cell volume | 1133.7 ± 0.4 Å3 |
Cell temperature | 296.1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for significantly intense reflections | 0.059 |
Weighted residual factors for all reflections included in the refinement | 0.092 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.599 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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