Crystallography Open Database

Information card for entry 1549762

Preview

Coordinates	1549762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H42 N2 O6
Calculated formula	C48 H42 N2 O6
SMILES	C(=O)([C@@H]1C(=C)OCCCCO[C@@H](C(=C)OCCCCO1)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34)Nc1c2ccc3cccc4ccc(cc1)c2c34.C(=O)([C@H]1C(=C)OCCCCO[C@H](C(=C)OCCCCO1)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34)Nc1c2ccc3cccc4ccc(cc1)c2c34
Title of publication	Combined reversible switching of ECD and quenching of CPL with chiral fluorescent macrocycles.
Authors of publication	Homberg, Alexandre; Brun, Elodie; Zinna, Francesco; Pascal, Simon; Górecki, Marcin; Monnier, Luc; Besnard, Céline; Pescitelli, Gennaro; Di Bari, Lorenzo; Lacour, Jérôme
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	35
Pages of publication	7043 - 7052
a	11.8363 ± 0.0004 Å
b	12.6884 ± 0.0004 Å
c	14.8869 ± 0.0005 Å
α	108.968 ± 0.003°
β	104.837 ± 0.003°
γ	104.872 ± 0.003°
Cell volume	1897.35 ± 0.14 Å³
Cell temperature	180.05 ± 0.1 K
Ambient diffraction temperature	180.05 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
228838 (current)	2019-11-17	cif/ Updating files of 1549761, 1549762 Original log message: Adding full bibliography for 1549761--1549762.cif.	1549762.cif
209347	2018-08-02	cif/ Adding structures of 1549761, 1549762 via cif-deposit CGI script.	1549762.cif