Crystallography Open Database

Information card for entry 1570993

Preview

Coordinates	1570993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4.327869 H4.327869 B0.131148 Fe0.065574 N0.52459 O0.196721
Calculated formula	C4.06557 H3.67213 B0.131148 Fe0.0655738 N0.52459 O0.131148
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	18.5453 ± 0.0011 Å
b	15.6403 ± 0.0008 Å
c	21.1386 ± 0.0011 Å
α	90°
β	109.232 ± 0.002°
γ	90°
Cell volume	5789.2 ± 0.5 Å³
Cell temperature	116 ± 2 K
Ambient diffraction temperature	116 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	0.0734
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.0575
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.	1570993.cif
289805	2024-02-14	cif/ Adding structures of 1570991, 1570992, 1570993 via cif-deposit CGI script.	1570993.cif