Crystallography Open Database

Information card for entry 4038071

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Structure parameters

Formula	C4 H10 N8 O8
Calculated formula	C4 H10 N8 O8
SMILES	C([C@H](NN(=O)=O)[C@@H](CNN(=O)=O)NN(=O)=O)NN(=O)=O
Title of publication	Synthesis of Erythritol Tetranitrate (ETN) Derivatives: Functional Group Tuning of Explosive Sensitivity.
Authors of publication	Lease, Nicholas; Kay, Lisa M.; Brown, Geoffrey W.; Chavez, David E.; Robbins, David; Byrd, Edward F. C.; Imler, Gregory H.; Parrish, Damon A.; Manner, Virginia W.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	7.742 ± 0.0019 Å
b	6.4525 ± 0.0013 Å
c	11.1204 ± 0.0018 Å
α	90°
β	92.759 ± 0.01°
γ	90°
Cell volume	554.9 ± 0.2 Å³
Cell temperature	566 ± 2 K
Ambient diffraction temperature	566 ± 2 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 for all reflections	0.0397
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038071.cif
249510	2020-03-19	cif/ Adding structures of 4038071 via cif-deposit CGI script.	4038071.cif