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Information card for entry 7031836
Preview
Coordinates | 7031836.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C72 H101 B N10 Ni2 O3 S2 |
---|---|
Calculated formula | C72 H101 B N10 Ni2 O3 S2 |
SMILES | O=C(N[C@@H](C)C1=[O][Ni]2345[S]6[Ni]789([S]2c2c%10C[N]5(CC[N]4(CC[N]3(Cc3c6c(cc(c3)C(C)(C)C)C[N]9(CC[N]8(CC[N]7(Cc2cc(c%10)C(C)(C)C)C)C)C)C)C)C)O1)[C@@H](N)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC |
Title of publication | Selective complexation of α-amino acids and simple peptides via their carboxylate groups. |
Authors of publication | Schnitter, Roland; Gallego, Daniel; Kersting, Berthold |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 36 |
Pages of publication | 13637 - 13648 |
a | 14.872 ± 0.003 Å |
b | 16.889 ± 0.003 Å |
c | 17.068 ± 0.003 Å |
α | 97.83 ± 0.03° |
β | 105.66 ± 0.03° |
γ | 115.48 ± 0.03° |
Cell volume | 3565.9 ± 1.9 Å3 |
Cell temperature | 213 ± 2 K |
Ambient diffraction temperature | 213 ± 2 K |
Number of distinct elements | 7 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0729 |
Residual factor for significantly intense reflections | 0.0323 |
Weighted residual factors for significantly intense reflections | 0.0646 |
Weighted residual factors for all reflections included in the refinement | 0.0693 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.718 |
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/7031836.html
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Users of the data should acknowledge the original authors of the
structural data.