Crystallography Open Database

Information card for entry 7061354

Preview

Coordinates	7061354.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Spot 3
Formula	C6 H6 Br N O2
Calculated formula	C6 H6 Br N O2
SMILES	Brc1c[nH]cc1C(=O)OC
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	11.0877 ± 0.0009 Å
b	11.2881 ± 0.0009 Å
c	11.6866 ± 0.001 Å
α	90°
β	107.768 ± 0.0018°
γ	90°
Cell volume	1392.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0262
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0464
Weighted residual factors for all reflections included in the refinement	0.0485
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 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.	7061354.cif
273214	2022-03-03	cif/ Adding structures of 7061354, 7061355, 7061356, 7061357, 7061358, 7061359 via cif-deposit CGI script.	7061354.cif