Crystallography Open Database

Information card for entry 7246028

Preview

Coordinates	7246028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 N2 O4 S
Calculated formula	C7 H10 N2 O4 S
Title of publication	The mechanism of two reversible phase transitions and dielectric anomalies in a single-component organic molecule 1-sulfo-4-dimethylamino-pyridinium
Authors of publication	Yu, Zihong; You, Xiuli; Du, Wenqing; Peng, Ziqin; Guo, Wenjing; Wei, Zhenhong
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	5
Pages of publication	822 - 827
a	12.6831 ± 0.0003 Å
b	10.8758 ± 0.0002 Å
c	6.7333 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	928.78 ± 0.04 Å³
Cell temperature	327.97 ± 0.1 K
Ambient diffraction temperature	327.97 ± 0.1 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.2212
Weighted residual factors for all reflections included in the refinement	0.226
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281417 (current)	2023-03-04	cif/ Updating files of 7246027, 7246028, 7246029 Original log message: Adding full bibliography for 7246027--7246029.cif.	7246028.cif
279995	2022-12-22	cif/ Adding structures of 7246027, 7246028, 7246029 via cif-deposit CGI script.	7246028.cif