Crystallography Open Database

Information card for entry 7126501

Preview

Coordinates	7126501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5.33 H4.44 N0.89 O1.78
Calculated formula	C5.33333 H4.44444 N0.888889 O1.77778
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	8.531 ± 0.0004 Å
b	11.1285 ± 0.0005 Å
c	12.0481 ± 0.0006 Å
α	90°
β	110.333 ± 0.005°
γ	90°
Cell volume	1072.54 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	7126501.cif
251872	2020-05-07	cif/ Adding structures of 7126500, 7126501 via cif-deposit CGI script.	7126501.cif