Crystallography Open Database

Information card for entry 7046094

Preview

Coordinates	7046094.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chloro-bis[2-(1-methyl-1H-pyrazol-3-yl)phenolato-N,O]-iron(III)
Chemical name	chloro-bis[2-(1-methyl-1H-pyrazol-3-yl)phenolato-N,O]-iron(III)
Formula	C20 H18 Cl Fe N4 O2
Calculated formula	C20 H18 Cl Fe N4 O2
Title of publication	Iron catalyzed oxidation of benzylic alcohols to benzoic acids.
Authors of publication	Stanje, B.; Traar, P.; Schachner, J. A.; Belaj, F.; Mösch-Zanetti, N C
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	18
Pages of publication	6412 - 6420
a	14.1475 ± 0.0006 Å
b	11.7295 ± 0.0005 Å
c	11.9893 ± 0.0005 Å
α	90°
β	108.092 ± 0.001°
γ	90°
Cell volume	1891.18 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0284
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
229880 (current)	2019-11-17	cif/ Updating files of 7046094, 7046095 Original log message: Adding full bibliography for 7046094--7046095.cif.	7046094.cif
207398	2018-04-19	cif/ Adding structures of 7046094, 7046095 via cif-deposit CGI script.	7046094.cif