Crystallography Open Database

Information card for entry 2311086

Preview

Structure parameters

Formula	C H4 N2 O
Calculated formula	C H4 N2 O
SMILES	C(=O)(N)N
Title of publication	Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. I. Theory
Authors of publication	Hoser, Anna A.; Madsen, Anders Ø.
Journal of publication	Acta Crystallographica Section A
Year of publication	2016
Journal volume	72
Journal issue	2
Pages of publication	206 - 214
a	5.578 ± 0.0006 Å
b	5.578 ± 0.0006 Å
c	4.686 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	145.8 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0512
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.267
Diffraction radiation wavelength	0.5996 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311086.cif
219800	2019-10-28	cif/2 Fixing Z values and formulae	2311086.cif
177023	2016-02-27	cif/ Adding structures of 2311086 via cif-deposit CGI script.	2311086.cif