Crystallography Open Database

Information card for entry 2312561

Preview

Coordinates	2312561.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Urea
Formula	C H4 N2 O
Calculated formula	C H4 N2 O
Title of publication	TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.
Authors of publication	Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	264 - 277
a	5.596 ± 0.003 Å
b	5.596 ± 0.003 Å
c	4.7164 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	147.7 ± 0.12 Å³
Cell temperature	81 K
Ambient diffraction temperature	81 K
Number of distinct elements	4
Space group number	113
Hermann-Mauguin space group symbol	P -4 21 m
Hall space group symbol	P -4 2ab
Residual factor for all reflections	0.1917
Residual factor for significantly intense reflections	0.1756
Weighted residual factors for significantly intense reflections	0.3856
Weighted residual factors for all reflections included in the refinement	0.4002
Goodness-of-fit parameter for all reflections included in the refinement	1.389
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.0251 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293973 (current)	2024-08-07	cif/ Adding structures of 2312557, 2312558, 2312559, 2312560, 2312561, 2312562 via cif-deposit CGI script.	2312561.cif