Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108659
Preview
Coordinates | 2108659.cif |
---|---|
Structure factors | 2108659.hkl |
Original paper (by DOI) | HTML |
Formula | C15 H18 N2 O4 |
---|---|
Calculated formula | C15 H18 N2 O4 |
SMILES | O=C1N(C(=NC\1=C/c1cc(OC)c(OC)c(OC)c1)C)C |
Title of publication | Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions |
Authors of publication | Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2020 |
Journal volume | 76 |
Journal issue | 5 |
a | 7.3324 ± 0.0009 Å |
b | 29.277 ± 0.003 Å |
c | 7.4171 ± 0.0008 Å |
α | 90° |
β | 117.402 ± 0.004° |
γ | 90° |
Cell volume | 1413.6 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0966 |
Residual factor for significantly intense reflections | 0.0763 |
Weighted residual factors for significantly intense reflections | 0.1423 |
Weighted residual factors for all reflections included in the refinement | 0.1502 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.184 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
256342 (current) | 2020-09-11 | cif/ hkl/ Adding structures of 2108658, 2108659, 2108660, 2108661, 2108662 via cif-deposit CGI script. |
2108659.cif 2108659.hkl |
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.