Crystallography Open Database

Information card for entry 4116368

Preview

Structure parameters

Chemical name	Fe(OEP)(PhNO)(1-MeIm)
Formula	C46 H55 Fe N7 O
Calculated formula	C46 H55 Fe N7 O
SMILES	[Fe]123([n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)([N](=O)c1ccccc1)[n]1cn(cc1)C
Title of publication	Solid-State NMR, Mössbauer, Crystallographic, and Density Functional Theory Investigation of Fe-O2 and Fe-O2 Analogue Metalloporphyrins and Metalloproteins
Authors of publication	Nathalie Godbout; Lori K. Sanders; Renzo Salzmann; Robert H. Havlin; Mark Wojdelski; Eric Oldfield
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	3829 - 3844
a	13.6795 ± 0.0001 Å
b	13.929 ± 0.0003 Å
c	23.132 ± 0.0006 Å
α	72.413 ± 0.001°
β	73.548 ± 0.001°
γ	84.64 ± 0.002°
Cell volume	4029.42 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1316
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for all reflections	0.1726
Weighted residual factors for significantly intense reflections	0.135
Goodness-of-fit parameter for all reflections	0.936
Goodness-of-fit parameter for significantly intense reflections	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4116368.html