Crystallography Open Database

Information card for entry 7247517

Preview

Coordinates	7247517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H35 N5 O4
Calculated formula	C33 H35 N5 O4
SMILES	c1ccccc1N1C(=O)C(=C(C)C)C(=N1)C.c1ccccc1N1C(=O)C(=C(C)C)C(=N1)C.C(=O)(c1ccc(cc1)N)O
Title of publication	A cocrystal prediction method of graph neural networks based on molecular spatial information and global attention
Authors of publication	Kang, Yanlei; Chen, Jiahui; Hu, Xiurong; Jiang, Yunliang; Li, Zhong
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	46
Pages of publication	6405 - 6415
a	7.1203 ± 0.0004 Å
b	12.9924 ± 0.0007 Å
c	16.795 ± 0.001 Å
α	90.201 ± 0.002°
β	98.985 ± 0.001°
γ	98.48 ± 0.002°
Cell volume	1517.3 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1021
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1
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
288788 (current)	2024-01-06	cif/ Updating files of 7247517 Original log message: Adding full bibliography for 7247517.cif.	7247517.cif
286992	2023-10-17	cif/ Adding structures of 7247517 via cif-deposit CGI script.	7247517.cif