Crystallography Open Database

Information card for entry 1570939

Preview

Coordinates	1570939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H27 N3
Calculated formula	C42 H27 N3
SMILES	c12c(c3c(c4c1n(c1c4cccc1)c1ccccc1)c1c(cccc1)n3c1ccccc1)c1c(cccc1)n2c1ccccc1
Title of publication	Tunable C-H functionalization and dearomatization enabled by an organic photocatalyst.
Authors of publication	An, Bohang; Cui, Hao; Zheng, Chao; Chen, Ji-Lin; Lan, Feng; You, Shu-Li; Zhang, Xiao
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	11
Pages of publication	4114 - 4120
a	16.36721 ± 0.00018 Å
b	9.18575 ± 0.00009 Å
c	19.5534 ± 0.00019 Å
α	90°
β	91.7495 ± 0.0009°
γ	90°
Cell volume	2938.39 ± 0.05 Å³
Cell temperature	236 ± 2 K
Ambient diffraction temperature	236 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
290852 (current)	2024-04-05	cif/ Updating files of 1570938, 1570939, 1570940, 1570941, 1570942 Original log message: Adding full bibliography for 1570938--1570942.cif.	1570939.cif
289722	2024-02-07	cif/ Adding structures of 1570938, 1570939, 1570940, 1570941, 1570942 via cif-deposit CGI script.	1570939.cif