Crystallography Open Database

Information card for entry 1570992

Preview

Coordinates	1570992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3.33 H3.89 Cl0.22 Fe0.11 N O1.11
Calculated formula	C3.33333 H3.88889 Cl0.222222 Fe0.111111 N O1.11111
Title of publication	Catalytic reduction of oxygen to water by non-heme iron complexes: exploring the effect of the secondary coordination sphere proton exchanging site.
Authors of publication	Santra, Aakash; Das, Avijit; Kaur, Simarjeet; Jain, Priya; Ingole, Pravin P.; Paria, Sayantan
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	11
Pages of publication	4095 - 4105
a	8.1243 ± 0.0003 Å
b	13.335 ± 0.0004 Å
c	17.7851 ± 0.0005 Å
α	102.08 ± 0.001°
β	90.3 ± 0.001°
γ	96.561 ± 0.001°
Cell volume	1870.95 ± 0.1 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	0.0604
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1568
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
290860 (current)	2024-04-05	cif/ Updating files of 1570991, 1570992, 1570993 Original log message: Adding full bibliography for 1570991--1570993.cif.	1570992.cif
289805	2024-02-14	cif/ Adding structures of 1570991, 1570992, 1570993 via cif-deposit CGI script.	1570992.cif