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Information card for entry 4507478
Preview
Coordinates | 4507478.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H12 N4 O4 |
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Calculated formula | C8 H12 N4 O4 |
SMILES | C(=O)(C(=O)[O-])[O-].C1(C2=[NH+]CCN2)=[NH+]CCN1 |
Title of publication | Molecular Networks Created by Charge-Assisted Hydrogen Bonding in Carboxylate Salts of a Bis(amidine) |
Authors of publication | Lie, Sharon; Maris, Thierry; Malveau, Cédric; Beaudoin, Daniel; Helzy, Fatima; Wuest, James D. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 5 |
Pages of publication | 1872 |
a | 13.8325 ± 0.0006 Å |
b | 10.0215 ± 0.0005 Å |
c | 7.2137 ± 0.0003 Å |
α | 90° |
β | 112.385 ± 0.002° |
γ | 90° |
Cell volume | 924.63 ± 0.07 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 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 | 0.0358 |
Residual factor for significantly intense reflections | 0.0355 |
Weighted residual factors for significantly intense reflections | 0.1059 |
Weighted residual factors for all reflections included in the refinement | 0.1064 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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