Crystallography Open Database

Information card for entry 1569179

Preview

Coordinates	1569179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H49 N3 S
Calculated formula	C54 H49 N3 S
Title of publication	Site-selective radical reactions of kinetically stable open-shell singlet diradicaloid difluorenoheteroles with tributyltin hydride and azo-based radical initiators.
Authors of publication	Tabata, Naoki; Uchino, Takumi; Kitamura, Chitoshi; Yoshizawa, Kazunari; Shiota, Yoshihito; Kato, Shin-Ichiro
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	22
Pages of publication	5974 - 5982
a	11.0183 ± 0.0008 Å
b	14.4087 ± 0.001 Å
c	17.3579 ± 0.0009 Å
α	65.994 ± 0.006°
β	87.485 ± 0.005°
γ	71.975 ± 0.006°
Cell volume	2383.1 ± 0.3 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 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	0.1642
Residual factor for significantly intense reflections	0.0884
Weighted residual factors for significantly intense reflections	0.2055
Weighted residual factors for all reflections included in the refinement	0.2488
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284889 (current)	2023-07-05	cif/ Updating files of 1569179 Original log message: Adding full bibliography for 1569179.cif.	1569179.cif
283786	2023-05-16	cif/ Adding structures of 1569179 via cif-deposit CGI script.	1569179.cif