Crystallography Open Database

Information card for entry 7061355

Preview

Coordinates	7061355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H26 N2 O7
Calculated formula	C17 H26 N2 O7
SMILES	O(C)C(OC)C(=O)CC(C(N(=O)=O)Cc1[nH]ccc1C(=O)OCC)(C)C
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	11.741 ± 0.0018 Å
b	11.4272 ± 0.0017 Å
c	14.676 ± 0.002 Å
α	90°
β	108.466 ± 0.006°
γ	90°
Cell volume	1867.6 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0485
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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.	7061355.cif
273214	2022-03-03	cif/ Adding structures of 7061354, 7061355, 7061356, 7061357, 7061358, 7061359 via cif-deposit CGI script.	7061355.cif