Crystallography Open Database

Information card for entry 7242216

Preview

Coordinates	7242216.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	o-cresol_urea
Formula	C8 H12 N2 O2
Calculated formula	C8 H12 N2 O2
SMILES	O=C(N)N.Oc1ccccc1C
Title of publication	A selective cocrystallization separation method based on non-covalent interactions and its application
Authors of publication	Wang, Na; Wang, Jingkang; Huang, Xin; Wang, Ting; Li, Xin; Yang, Jinyue; Bao, Ying; Yin, Qiuxiang; Hao, Hongxun
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	7
Pages of publication	1550 - 1554
a	7.4001 ± 0.0001 Å
b	26.1446 ± 0.0006 Å
c	10.7253 ± 0.0002 Å
α	90°
β	93.977 ± 0.001°
γ	90°
Cell volume	2070.06 ± 0.07 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262592 (current)	2021-03-05	cif/ Updating files of 7242216, 7242217 Original log message: Adding full bibliography for 7242216--7242217.cif.	7242216.cif
261366	2021-02-02	cif/ Adding structures of 7242216, 7242217 via cif-deposit CGI script.	7242216.cif