Crystallography Open Database

Information card for entry 7128204

Preview

Coordinates	7128204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H15 N O4 S
Calculated formula	C7 H15 N O4 S
SMILES	S(=O)(=O)(O)[O-].[NH+]12CCC(CC1)CC2
Title of publication	Homochiral anionic modification toward the chemical design of organic enantiomeric ferroelectrics.
Authors of publication	Li, Yibao; Du, Ye; Huang, Chao-Ran; Peng, Hang; Zeng, Yu-Ling; Liu, Jun-Chao; Liao, Wei-Qiang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	42
Pages of publication	5171 - 5174
a	7.0131 ± 0.0007 Å
b	7.1214 ± 0.0005 Å
c	19.477 ± 0.0017 Å
α	90°
β	93.127 ± 0.008°
γ	90°
Cell volume	971.29 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0834
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
265870 (current)	2021-06-05	cif/ Updating files of 7128202, 7128203, 7128204, 7128205 Original log message: Adding full bibliography for 7128202--7128205.cif.	7128204.cif
264342	2021-04-21	cif/ Adding structures of 7128202, 7128203, 7128204, 7128205 via cif-deposit CGI script.	7128204.cif