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Information card for entry 4500652
Preview
Coordinates | 4500652.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H26 Co N6 O15 |
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Calculated formula | C20 H18 Co N6 O15 |
SMILES | c1(cc(cc(c1)C(=O)O)C(=O)[O-])n1c[n]([Co]([OH2])([OH2])([OH2])([OH2])[n]2cn(c3cc(cc(c3)C(=O)O)C(=O)[O-])cn2)nc1.O.O.O |
Title of publication | pH Dependent Structural Diversity of Metal Complexes with 5-(4H-1,2,4-Triazol-4-yl)benzene-1,3-dicarboxylic Acid |
Authors of publication | Chen, Min; Chen, Shui-Sheng; Okamura, Taka-aki; Su, Zhi; Chen, Man-Sheng; Zhao, Yue; Sun, Wei-Yin; Ueyama, Norikazu |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 5 |
Pages of publication | 1901 |
a | 26.458 ± 0.008 Å |
b | 6.5936 ± 0.0015 Å |
c | 16.939 ± 0.005 Å |
α | 90° |
β | 118.205 ± 0.012° |
γ | 90° |
Cell volume | 2604.2 ± 1.3 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 K |
Number of distinct elements | 5 |
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 | 0.0401 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0988 |
Weighted residual factors for all reflections included in the refinement | 0.101 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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