Crystallography Open Database

Information card for entry 1569616

Preview

Coordinates	1569616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 N O2
Calculated formula	C19 H26 N O2
Title of publication	A rational design strategy of radical-type mechanophores with thermal tolerance.
Authors of publication	Lu, Yi; Sugita, Hajime; Mikami, Koichiro; Aoki, Daisuke; Otsuka, Hideyuki
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	33
Pages of publication	8792 - 8797
a	14.4625 ± 0.0001 Å
b	15.6058 ± 0.0001 Å
c	17.0684 ± 0.0001 Å
α	90°
β	112.524 ± 0.001°
γ	90°
Cell volume	3558.46 ± 0.05 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
286047 (current)	2023-09-05	cif/ Updating files of 1569616 Original log message: Adding full bibliography for 1569616.cif.	1569616.cif
285439	2023-08-04	cif/ Adding structures of 1569616 via cif-deposit CGI script.	1569616.cif