Crystallography Open Database

Information card for entry 1568498

Preview

Coordinates	1568498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 N3 O
Calculated formula	C33 H34 N3 O
Title of publication	Asymmetric and zwitterionic Blatter diradicals.
Authors of publication	Miao, Fang; Ji, Yu; Han, Bo; Quintero, Sergio Moles; Chen, Hanjiao; Xue, Guodong; Cai, Lulu; Casado, Juan; Zheng, Yonghao
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	10
Pages of publication	2698 - 2705
a	27.4526 ± 0.0015 Å
b	6.8462 ± 0.0004 Å
c	18.7535 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3524.6 ± 0.4 Å³
Cell temperature	184 ± 2 K
Ambient diffraction temperature	184 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.1828
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
282278 (current)	2023-04-04	cif/ Updating files of 1568498, 1568499 Original log message: Adding full bibliography for 1568498--1568499.cif.	1568498.cif
281076	2023-02-22	cif/ Adding structures of 1568498, 1568499 via cif-deposit CGI script.	1568498.cif