Crystallography Open Database

Information card for entry 1558032

Preview

Coordinates	1558032.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Iron Diesterporphyrin
Chemical name	FeDEsP
Formula	C152 H112 Fe4 N16 O18
Calculated formula	C152 H109 Fe4 N16 O18
Title of publication	The role of porphyrin peripheral substituents in determining the reactivities of ferrous nitrosyl species.
Authors of publication	Amanullah, Sk; Dey, Abhishek
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	23
Pages of publication	5909 - 5921
a	15.7335 ± 0.0016 Å
b	15.6057 ± 0.0016 Å
c	26.314 ± 0.003 Å
α	90°
β	100.54 ± 0.003°
γ	90°
Cell volume	6351.9 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.2678
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.2346
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
256048 (current)	2020-09-06	cif/ Updating files of 1558032, 1558033, 1558034 Original log message: Adding full bibliography for 1558032--1558034.cif.	1558032.cif
253850	2020-07-06	cif/ Updating files of 1558032, 1558033, 1558034 Original log message: Adding full bibliography for 1558032--1558034.cif.	1558032.cif
251875	2020-05-07	cif/ Adding structures of 1558032, 1558033, 1558034 via cif-deposit CGI script.	1558032.cif