Crystallography Open Database

Information card for entry 1565173

Preview

Coordinates	1565173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H4 N2 O3
Calculated formula	H4 N2 O3
SMILES	N(=O)(=O)[O-].[NH4+]
Title of publication	Homogeneous oxidation of C–H bonds with m-CPBA catalysed by a Co/Fe system: mechanistic insights from the point of view of the oxidant
Authors of publication	Nesterova, Oksana V.; Kuznetsov, Maxim L.; Pombeiro, Armando J. L.; Shul'pin, Georgiy B.; Nesterov, Dmytro S.
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	1
Pages of publication	282 - 299
a	5.446 ± 0.0006 Å
b	5.7605 ± 0.0008 Å
c	4.9406 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	154.99 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	59
Hermann-Mauguin space group symbol	P m m n :2
Hall space group symbol	-P 2ab 2a
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.268
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
272555 (current)	2022-02-04	cif/ Updating files of 1565173, 1565174 Original log message: Adding full bibliography for 1565173--1565174.cif.	1565173.cif
270578	2021-11-11	cif/ Adding structures of 1565173, 1565174 via cif-deposit CGI script.	1565173.cif