Crystallography Open Database

Information card for entry 7230031

Preview

Coordinates	7230031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 N11 O15 Tb
Calculated formula	C24 H16 N11 O15 Tb
SMILES	c1(c2cccc[nH+]2)nc(c2ccccn2)c(c2cccc[nH+]2)nc1c1ccccn1.N1(=[O][Tb]2345(O1)(ON(=[O]2)=O)(ON(=[O]3)=O)(ON(=[O]4)=O)[O]=N(=O)[O]5)=O
Title of publication	Weak interactions cause selective cocrystal formation of lanthanide nitrates and tetra-2-pyridinylpyrazine
Authors of publication	Zeng, Cheng-Hui; Wu, Haiming; Luo, Zhixun; Yao, Jiannian
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	8
Pages of publication	1123
a	11.434 ± 0.002 Å
b	19.348 ± 0.004 Å
c	13.721 ± 0.003 Å
α	90°
β	96.62 ± 0.03°
γ	90°
Cell volume	3015.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
228938 (current)	2019-11-17	cif/ Updating files of 7230030, 7230031, 7230032, 7230033 Original log message: Adding full bibliography for 7230030--7230033.cif.	7230031.cif
205683	2018-01-26	cif/ Adding structures of 7230030, 7230031, 7230032, 7230033 via cif-deposit CGI script.	7230031.cif