Crystallography Open Database

Information card for entry 2108154

Preview

Coordinates	2108154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 K N2 O9 P
Calculated formula	C9 H12 K N2 O9 P
SMILES	[K+].P(=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C=C2)[C@H](O)[C@@H]1O)(O)[O-]
Title of publication	Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling
Authors of publication	Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	4
Pages of publication	550 - 564
a	8.0835 ± 0.0002 Å
b	10.5221 ± 0.0003 Å
c	16.0738 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1367.16 ± 0.06 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0222
Weighted residual factors for all reflections included in the refinement	0.0222
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199407 (current)	2017-07-29	cif/ hkl/ Adding structures of 2108150, 2108151, 2108152, 2108153, 2108154 via cif-deposit CGI script.	2108154.cif