Crystallography Open Database

Information card for entry 7247857

Preview

Coordinates	7247857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 N2 O2
Calculated formula	C9 H6 N2 O2
SMILES	O=CNC(=O)c1ccc(cc1)C#N
Title of publication	Sustainable electrocatalytic oxidation of N-alkylamides to acyclic imides using H2O
Authors of publication	Qi, Jing; Wang, Xiyan; Wang, Gan; Dubbaka, Srinivas Reddy; O'Neill, Patrick; Ang, Hwee Ting; Wu, Jie
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	1
Pages of publication	306 - 311
a	3.7781 ± 0.0002 Å
b	7.5804 ± 0.0003 Å
c	14.7776 ± 0.0006 Å
α	94.101 ± 0.002°
β	93.691 ± 0.002°
γ	96.948 ± 0.002°
Cell volume	417.9 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
289568 (current)	2024-02-04	cif/ Updating files of 7247857 Original log message: Adding full bibliography for 7247857.cif.	7247857.cif
288294	2023-12-14	cif/ Adding structures of 7247857 via cif-deposit CGI script.	7247857.cif