Crystallography Open Database

Information card for entry 1568031

Preview

Coordinates	1568031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 Cl2 N7 O10 Sm
Calculated formula	C37 H44 Cl2 N7 O10 Sm
SMILES	[Sm]1234567([O]8CC[O]4CC[N]6=Cc4cc(Cl)cc(C[NH+](Cc6c(O1)c(cc(Cl)c6)C=[N]7CC8)Cc1ccc(cc1)C(C)(C)C)c4O3)(ON(=[O]5)=O)ON(=[O]2)=O.N#CC.N#CC
Title of publication	Highly selective and discriminative detection of small alcohols based on a dual-emission macrocyclic samarium complex.
Authors of publication	Zhang, Chengjian; Li, Sichen; Zheng, Ruijie; Tai, Shengdi; Yang, Kang; Zhang, Kun
Journal of publication	Analytical methods : advancing methods and applications
Year of publication	2023
Journal volume	15
Journal issue	3
Pages of publication	361 - 367
a	16.9139 ± 0.0013 Å
b	14.088 ± 0.0011 Å
c	17.1758 ± 0.0014 Å
α	90°
β	99.958 ± 0.002°
γ	90°
Cell volume	4031 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 K
Number of distinct elements	6
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	0.0605
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
281308 (current)	2023-03-04	cif/ Updating files of 1568031 Original log message: Adding full bibliography for 1568031.cif.	1568031.cif
279650	2022-12-01	cif/ Adding structures of 1568031 via cif-deposit CGI script.	1568031.cif