Crystallography Open Database

Information card for entry 7126500

Preview

Coordinates	7126500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9.6 H7.2 F0.8 N1.6 O2.4
Calculated formula	C9.6 H7.2 F0.8 N1.6 O2.4
Title of publication	A directing group-assisted ruthenium-catalyzed approach to access meta-nitrated phenols.
Authors of publication	Sasmal, Sheuli; Sinha, Soumya Kumar; Lahiri, Goutam Kumar; Maiti, Debabrata
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	52
Pages of publication	7100 - 7103
a	13.7895 ± 0.0017 Å
b	20.62 ± 0.002 Å
c	3.8818 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1103.7 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1315
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
253786 (current)	2020-07-06	cif/ Updating files of 7126500, 7126501 Original log message: Adding full bibliography for 7126500--7126501.cif.	7126500.cif
251872	2020-05-07	cif/ Adding structures of 7126500, 7126501 via cif-deposit CGI script.	7126500.cif