Crystallography Open Database

Information card for entry 2022058

2022057 << 2022058 >> 2022059

Preview

Coordinates	2022058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H11 N4 O4 P
Calculated formula	C5 H11 N4 O4 P
SMILES	P(=O)([O-])(O)C[n+]1c(N)nc(N)cc1.O
Title of publication	TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Authors of publication	Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2020
Journal volume	76
Journal issue	3
a	5.8389 ± 0.0002 Å
b	19.3579 ± 0.0005 Å
c	8.0338 ± 0.0003 Å
α	90°
β	97.203 ± 0.002°
γ	90°
Cell volume	900.88 ± 0.05 Å³
Cell temperature	105 ± 0.1 K
Ambient diffraction temperature	105 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	0.9736
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
250637 (current)	2020-04-10	cif/ Adding structures of 2022058 via cif-deposit CGI script.	2022058.cif