Crystallography Open Database

Information card for entry 7223629

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Structure parameters

Formula	C42 H46 N4 O8 S2
Calculated formula	C42 H46 N4 O8 S2
SMILES	S(=O)(=O)(c1cc(S(=O)(=O)NCc2n(c(cc(=O)c2OCc2ccccc2)C)C)ccc1C1=C2C(Oc3cc(N(CC)CC)ccc13)=CC(C=C2)=[N+](CC)CC)[O-]
Title of publication	Synthesis and structural characterization, by spectroscopic and computational methods, of two fluorescent 3-hydroxy-4-pyridinone chelators bearing sulphorhodamine B and naphthalene
Authors of publication	Rangel, Maria; Moniz, Tania; Coimbra, João T. S.; Bras, Natercia Fernandes; Cunha-Silva, Luis; Ramos, Maria Joao; Fernandes, Pedro Alexandrino; de Castro, Baltazar
Journal of publication	RSC Adv.
Year of publication	2015
a	12.0266 ± 0.0019 Å
b	13.158 ± 0.002 Å
c	16.691 ± 0.003 Å
α	111.715 ± 0.008°
β	95.652 ± 0.008°
γ	94.106 ± 0.008°
Cell volume	2425.2 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223629.cif
171756	2015-12-29	cif/ Adding structures of 7223629, 7223630, 7223631, 7223632 via cif-deposit CGI script.	7223629.cif