Crystallography Open Database

Information card for entry 7060279

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Structure parameters

Formula	C29 H29 Cl2 F N5 O10 Sm
Calculated formula	C29 H29 Cl2 F N5 O10 Sm
SMILES	[Sm]1234567(Oc8c9cc(Cl)cc8C[NH+](Cc8c(O1)c(cc(Cl)c8)C=[N]7CC[O]2CC[O]3CC[N]5=C9)Cc1ccc(F)cc1)(ON(=O)=[O]4)ON(=[O]6)=O
Title of publication	Specific detection and determination of cysteine by a luminescent samarium macrocycle-based fluorescent probe platform
Authors of publication	Huang, Yan; Shen, Yin-Jing; Chen, Ting-Ting; Li, Benxia; Zhang, Kun
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	5
Pages of publication	2366 - 2369
a	19.968 ± 0.006 Å
b	8.587 ± 0.003 Å
c	19.82 ± 0.006 Å
α	90°
β	92.046 ± 0.009°
γ	90°
Cell volume	3396.3 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1194
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.1914
Weighted residual factors for all reflections included in the refinement	0.205
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301852 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure.	7060279.cif
262681	2021-03-05	cif/ Updating files of 7060279 Original log message: Adding full bibliography for 7060279.cif.	7060279.cif
260972	2021-01-15	cif/ Adding structures of 7060279 via cif-deposit CGI script.	7060279.cif