Crystallography Open Database

Information card for entry 7711388

Preview

Coordinates	7711388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H58 Cl3 La N6 O22
Calculated formula	C56 H58 Cl3 La N6 O22
SMILES	[La]1234567([O]8CC[O]5CC[O]4C(=C)[C@@H]([O]3CC[O]2CC[O]1C(=C)[C@@H]8C(=[O]7)Nc1ccc2ccc3cccc4c3c2c1cc4)C(=[O]6)Nc1ccc2ccc3cccc4c3c2c1cc4)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.N#CC.[La]1234567([O]8CC[O]5CC[O]4C(=C)[C@H]([O]3CC[O]2CC[O]1C(=C)[C@H]8C(=[O]7)Nc1ccc2ccc3cccc4c3c2c1cc4)C(=[O]6)Nc1ccc2ccc3cccc4c3c2c1cc4)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.N#CC
Title of publication	Circularly polarized luminescence from Tb(III) interacting with chiral polyether macrocycles
Authors of publication	Homberg, Alexandre; Navazio, Federica; Le Tellier, Antoine; Zinna, Francesco; Fürstenberg, Alexandre; Besnard, Céline; Di Bari, Lorenzo; Lacour, Jerome
Journal of publication	Dalton Transactions
Year of publication	2022
a	23.5523 ± 0.0002 Å
b	11.12589 ± 0.00012 Å
c	23.3538 ± 0.0002 Å
α	90°
β	99.5672 ± 0.001°
γ	90°
Cell volume	6034.52 ± 0.1 Å³
Cell temperature	120 ± 0.11 K
Ambient diffraction temperature	120 ± 0.11 K
Number of distinct elements	6
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	0.0465
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278339 (current)	2022-10-05	cif/ Adding structures of 7711388 via cif-deposit CGI script.	7711388.cif