Crystallography Open Database

Information card for entry 7248555

Preview

Coordinates	7248555.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dimethyl 5-aminoisophthalate, 1,2,4,5-tetracyanobenzene
Formula	C30 H24 N6 O8
Calculated formula	C30 H24 N6 O8
SMILES	O(C)C(=O)c1cc(cc(N)c1)C(=O)OC.O(C)C(=O)c1cc(cc(N)c1)C(=O)OC.N#Cc1c(cc(c(c1)C#N)C#N)C#N
Title of publication	Modulation of luminescence properties of cocrystals composed of amino substituted dimethyl phthalates and 1,2,4,5-tetracyanobenzene by crystal engineering
Authors of publication	Zhang, Xiaokai; Li, Zhonghua; Han, Rui; Lin, Jiawei; Li, Maolin; Zhou, Jianmin; Wu, Songgu; Gong, Junbo
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	22
Pages of publication	2976 - 2988
a	7.6502 ± 0.0003 Å
b	22.7523 ± 0.0007 Å
c	18.216 ± 0.0005 Å
α	90°
β	101.461 ± 0.003°
γ	90°
Cell volume	3107.45 ± 0.18 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	4
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	0.1184
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2337
Weighted residual factors for all reflections included in the refinement	0.2585
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
292942 (current)	2024-07-05	cif/ Updating files of 7248551, 7248552, 7248553, 7248554, 7248555 Original log message: Adding full bibliography for 7248551--7248555.cif.	7248555.cif
291409	2024-04-30	cif/ Adding structures of 7248551, 7248552, 7248553, 7248554, 7248555 via cif-deposit CGI script.	7248555.cif