Crystallography Open Database

Information card for entry 7061359

Preview

Coordinates	7061359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 Br2 N4
Calculated formula	C24 H24 Br2 N4
Title of publication	Synthesis of bacteriochlorins bearing diverse β-substituents
Authors of publication	Jing, Haoyu; Wang, Pengzhi; Chen, Boyang; Jiang, Jianbing; Vairaprakash, Pothiappan; Liu, Sijia; Rong, Jie; Chen, Chih-Yuan; Nalaoh, Phattananawee; Lindsey, Jonathan S.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	12
Pages of publication	5534 - 5555
a	20.0268 ± 0.0006 Å
b	20.0268 ± 0.0006 Å
c	14.4186 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	5008.1 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275048 (current)	2022-05-05	cif/ Updating files of 7061354, 7061355, 7061356, 7061357, 7061358, 7061359 Original log message: Adding full bibliography for 7061354--7061359.cif.	7061359.cif
273214	2022-03-03	cif/ Adding structures of 7061354, 7061355, 7061356, 7061357, 7061358, 7061359 via cif-deposit CGI script.	7061359.cif