Crystallography Open Database

Information card for entry 7714430

Preview

Coordinates	7714430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H35 F9 N3 O6 Yb
Calculated formula	C46 H35 F9 N3 O6 Yb
SMILES	[Yb]1234([n]5c(c6[n]3cc3c(c6)C[C@H]6C[C@@H]3C6(C)C)cncc5)([O]=C(C=C(O1)c1ccccc1)C(F)(F)F)([O]=C(C=C(O2)c1ccccc1)C(F)(F)F)OC(=CC(=[O]4)C(F)(F)F)c1ccccc1
Title of publication	Two pairs of chiral YbIII enantiomers presenting distinct NIR luminescence and circularly polarized luminescence performances with giant differences in second-harmonic generation responses
Authors of publication	Du, Xiaodi; Zhang, Zhiqiang; Gao, Cong-Li; Li, Fengcai; Li, Xi-Li
Journal of publication	Dalton Transactions
Year of publication	2023
a	10.1341 ± 0.0009 Å
b	19.8579 ± 0.0013 Å
c	11.3131 ± 0.0008 Å
α	90°
β	95.212 ± 0.007°
γ	90°
Cell volume	2267.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
287496 (current)	2023-11-10	cif/ Adding structures of 7714430, 7714431, 7714432, 7714433 via cif-deposit CGI script.	7714430.cif