Crystallography Open Database

Information card for entry 7246933

Preview

Coordinates	7246933.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dimethyl 5-aminoisophthalate
Formula	C10 H11 N O4
Calculated formula	C10 H11 N O4
SMILES	O=C(OC)c1cc(N)cc(c1)C(=O)OC
Title of publication	Real-time fluorescence visualization of the evaporation crystallization process based on the AIEE mechanism
Authors of publication	Gao, Lijie; Wang, Meng; Li, Shuyu; Chen, Kui; Zhou, Lina; Li, Xin; Wang, Na; Huang, Xin; Hao, Hongxun; Wang, Ting
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	28
Pages of publication	4064 - 4075
a	9.5646 ± 0.0011 Å
b	3.7993 ± 0.0005 Å
c	13.5636 ± 0.0017 Å
α	90°
β	106.084 ± 0.013°
γ	90°
Cell volume	473.59 ± 0.11 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1799
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
286087 (current)	2023-09-05	cif/ Updating files of 7246933, 7246934 Original log message: Adding full bibliography for 7246933--7246934.cif.	7246933.cif
284598	2023-06-29	cif/ Adding structures of 7246933, 7246934 via cif-deposit CGI script.	7246933.cif