Crystallography Open Database

Information card for entry 2108907

Preview

Coordinates	2108907.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-{2-[2-(methoxycarbonylmethylsulfonyl)ethoxy]ethyl}-3,5-dimethylisocyanurate
Formula	C12 H19 N3 O8 S
Calculated formula	C12 H19 N3 O8 S
SMILES	S(=O)(=O)(CCOCCN1C(=O)N(C(=O)N(C1=O)C)C)CC(=O)OC
Title of publication	On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative
Authors of publication	Shteingolts, Sergey A.; Voronina, Julia K.; Saifina, Liliya F.; Shulaeva, Marina M.; Semenov, Vyacheslav E.; Fayzullin, Robert R.
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	6
Pages of publication	871 - 891
a	11.2921 ± 0.0005 Å
b	17.8132 ± 0.0008 Å
c	8.3448 ± 0.0004 Å
α	90°
β	110.575 ± 0.002°
γ	90°
Cell volume	1571.47 ± 0.13 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0112
Goodness-of-fit parameter for all reflections included in the refinement	1.389
Diffraction radiation probe	x-ray
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
271666 (current)	2022-01-01	cif/ hkl/ Adding structures of 2108907 via cif-deposit CGI script.	2108907.cif