Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551912
Preview
Coordinates | 1551912.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [MsTpCu-SCPh3] |
---|---|
Formula | C60 H67 B Cu N6 S |
Calculated formula | C60 H67 B Cu N6 S |
SMILES | [Cu]12(SC(c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(ccc3c3c(C)cc(cc3C)C)[BH](n3[n]1c(c1c(cc(C)cc1C)C)cc3)n1[n]2c(c2c(cc(cc2C)C)C)cc1.C(CCC)C |
Title of publication | A motif for reversible nitric oxide interactions in metalloenzymes |
Authors of publication | Shiyu Zhang; Marie M. Melzer; S. Nermin Sen; Nihan Celebi-Olcum; Timothy H. Warren |
Journal of publication | Nature Chemistry |
Year of publication | 2016 |
Journal volume | 8 |
Pages of publication | 663 - 669 |
a | 12.1386 ± 0.0011 Å |
b | 12.3014 ± 0.0011 Å |
c | 19.1744 ± 0.0017 Å |
α | 76.241 ± 0.001° |
β | 77.026 ± 0.001° |
γ | 69.951 ± 0.001° |
Cell volume | 2580.2 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1012 |
Residual factor for significantly intense reflections | 0.0644 |
Weighted residual factors for significantly intense reflections | 0.1496 |
Weighted residual factors for all reflections included in the refinement | 0.1647 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
216577 (current) | 2019-06-26 | cif/ Adding structures of 1551912 via cif-deposit CGI script. |
1551912.cif |
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.