Crystallography Open Database

Information card for entry 1557053

Preview

Coordinates	1557053.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	12CM104
Formula	C28 H18 O2
Calculated formula	C28 H18 O2
SMILES	C(=O)c1ccc(cc1)c1c2ccccc2c(c2ccc(C=O)cc2)c2ccccc12
Title of publication	Singlet oxygen stimulus for switchable functional organic cages
Authors of publication	Mongin, Cédric; Ardoy, Alejandro Mendez; Méreau, Raphaël; Bassani, Dario M.; Bibal, Brigitte
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	6
Pages of publication	1478 - 1484
a	13.0175 ± 0.0005 Å
b	9.329 ± 0.0003 Å
c	8.3512 ± 0.0003 Å
α	90°
β	106.37 ± 0.002°
γ	90°
Cell volume	973.06 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.0382
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257324 (current)	2020-10-06	cif/ Updating files of 1557052, 1557053 Original log message: Adding full bibliography for 1557052--1557053.cif.	1557053.cif
248887	2020-03-05	cif/ Updating files of 1557052, 1557053 Original log message: Adding full bibliography for 1557052--1557053.cif.	1557053.cif
246892	2020-01-16	cif/ Adding structures of 1557052, 1557053 via cif-deposit CGI script.	1557053.cif