Crystallography Open Database

Information card for entry 1565702

Preview

Coordinates	1565702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H52 Cl4 N2 O20
Calculated formula	C38 H52 Cl4 N2 O20
SMILES	C(c1cc(=O)oc2cc(OC)c(cc12)OC)[NH+]1CCOCCOCC[NH+](Cc2cc(=O)oc3cc(OC)c(OC)cc23)CCOCCOCC1.[O-]Cl(=O)(=O)=O.C(Cl)CCl.[O-]Cl(=O)(=O)=O
Title of publication	Strategies for a fluorescent sensor with receptor and fluorophore designed for the recognition of heavy metal ions
Authors of publication	Deems, Justin C.; Reibenspies, Joseph H.; Lee, Hee-Seung; Hancock, Robert D.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	499
Pages of publication	119181
a	8.0417 ± 0.0007 Å
b	12.4096 ± 0.0011 Å
c	12.4633 ± 0.0012 Å
α	119.299 ± 0.003°
β	90.022 ± 0.003°
γ	99.68 ± 0.003°
Cell volume	1064.26 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.2253
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.192
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
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
271363 (current)	2021-12-13	cif/ Adding structures of 1565702, 1565703, 1565704 via cif-deposit CGI script.	1565702.cif