Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511964
Preview
Coordinates | 4511964.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Creatine anhydrate B |
---|---|
Chemical name | N-(aminoiminomethyl)-N-methyl glycine |
Formula | C4 H9 N3 O2 |
Calculated formula | C4 H9 N3 O2 |
SMILES | CN(CC(=O)[O-])C(=[NH2+])N |
Title of publication | Creatine: Polymorphs Predicted and Found |
Authors of publication | Braun, Doris E.; Orlova, Maria; Griesser, Ulrich J. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 10 |
Pages of publication | 4895 |
a | 5.4857 ± 0.0003 Å |
b | 11.4417 ± 0.0004 Å |
c | 9.9624 ± 0.0005 Å |
α | 90° |
β | 98.663 ± 0.005° |
γ | 90° |
Cell volume | 618.16 ± 0.05 Å3 |
Cell temperature | 290 K |
Ambient diffraction temperature | 290 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor R(I) for significantly intense reflections | 7.341 |
Goodness-of-fit parameter for all reflections | 2.0615 |
Method of determination | powder diffraction |
Diffraction radiation wavelength | 1.54056 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179666 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19. |
4511964.cif |
124631 | 2014-10-06 | cif/ Updating files of 4511964, 4511965 Original log message: Adding full bibliography for 4511964--4511965.cif. |
4511964.cif |
123799 | 2014-09-12 | cif/ Adding structures of 4511964, 4511965 via cif-deposit CGI script. |
4511964.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.