Crystallography Open Database

Information card for entry 7036962

Preview

Coordinates	7036962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H39 Cl2 Fe N6 O2
Calculated formula	C49 H39 Cl2 Fe N6 O2
Title of publication	Six-coordinate ferric porphyrins containing bidentate N-t-butyl-N-nitrosohydroxylaminato ligands: structure, magnetism, IR spectroelectrochemisty, and reactivity.
Authors of publication	Xu, Nan; Christian, Jonathan H.; Dalal, Naresh S.; Abucayon, Erwin G.; Lingafelt, Colin; Powell, Douglas R.; Richter-Addo, George B
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	46
Pages of publication	20121 - 20130
a	9.7262 ± 0.0015 Å
b	13.217 ± 0.002 Å
c	17.511 ± 0.003 Å
α	95.746 ± 0.003°
β	105.162 ± 0.003°
γ	100.15 ± 0.004°
Cell volume	2113.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
171127 (current)	2015-12-09	cif/ Updating files of 7036961, 7036962, 7036963 Original log message: Adding full bibliography for 7036961--7036963.cif.	7036962.cif
169855	2015-10-29	cif/ Adding structures of 7036961, 7036962, 7036963 via cif-deposit CGI script.	7036962.cif