Crystallography Open Database

Information card for entry 1552136

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Structure parameters

Formula	C30 H31 Cl2 F N5 O10 Sm
Calculated formula	C30 H31 Cl2 F N5 O10 Sm
SMILES	c1(ccc(cc1)CC[NH]1Cc2cc(Cl)cc3c2O[Sm]245678([N](=C3)CC[O]4CC[O]5CC[N]2=Cc2cc(cc(c2O6)C1)Cl)(ON(=O)=[O]7)ON(=O)=[O]8)F
Title of publication	An excellent colorimetric and “turn off” fluorescent probe for tetrahydrofuran based on a luminescent macrocyclic samarium(iii) complex
Authors of publication	Yang, Zhuo-Ran; Feng, Cheng-Cheng; Nie, Peng-Peng; Chen, Ting-Ting; Zhang, Lin-Feng; Ma, Shuang; Shen, Yin-Jing; Lu, Ze-Ying; Lin, Meng-Lu; Zhang, Kun
Journal of publication	The Analyst
Year of publication	2019
a	13.122 ± 0.0012 Å
b	13.6316 ± 0.0011 Å
c	20.7727 ± 0.0017 Å
α	90°
β	96.846 ± 0.003°
γ	90°
Cell volume	3689.2 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 K
Number of distinct elements	7
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	0.1066
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1834
Weighted residual factors for all reflections included in the refinement	0.1993
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552136.cif
217332	2019-08-01	cif/ Adding structures of 1552136 via cif-deposit CGI script.	1552136.cif