Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4320581
Preview
Coordinates | 4320581.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (TpPhe,MeZn)2HCYS |
---|---|
Chemical name | Bis(Hydrotris(5-methyl-3-phenyl-pyrazol-1-yl)borato-zinc-homocysteinate |
Formula | C64 H63 B2 N13 O4 S Zn2 |
Calculated formula | C64 H63 B2 N13 O4 S Zn2 |
SMILES | [Zn]123(OC(=O)C([NH2]3)CCS[Zn]34[n]5n([BH](n6[n]3c(cc6C)c3ccccc3)n3[n]4c(cc3C)c3ccccc3)c(cc5c3ccccc3)C)[n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(cc3c1ccccc1)C.O.O |
Title of publication | Functional Modeling of Cobalamine-Independent Methionine Synthase with Pyrazolylborate-Zinc-Thiolate Complexes |
Authors of publication | Udo Brand; Michael Rombach; Jan Seebacher; Heinrich Vahrenkamp |
Journal of publication | Inorganic Chemistry |
Year of publication | 2001 |
Journal volume | 40 |
Pages of publication | 6151 - 6157 |
a | 32.013 ± 0.006 Å |
b | 16.694 ± 0.003 Å |
c | 11.68 ± 0.002 Å |
α | 90° |
β | 90.66 ± 0.03° |
γ | 90° |
Cell volume | 6241.7 ± 1.9 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1157 |
Residual factor for significantly intense reflections | 0.0527 |
Weighted residual factors for significantly intense reflections | 0.1128 |
Weighted residual factors for all reflections included in the refinement | 0.1308 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.87 |
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/4320581.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.