Crystallography Open Database

Information card for entry 1559904

Preview

Coordinates	1559904.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(μ-dihydrogen phosphinato)-(μ-methyl phosphito)-tetrakis(6-(2-pyridyl) -1,3,5-triazine-2,4-diamine)-di-iron dinitrate methanol solvate
Formula	C36.25 H50 Fe2 N26 O14.25 P2
Calculated formula	C36.25 H50 Fe2 N26 O14.25 P2
Title of publication	Design of a [FeFe] macrocyclic metallotecton for light-driven hydrogen evolution reaction
Authors of publication	Rajak, Sanil; Schott, Olivier; Kaur, Prabhjyot; Maris, Thierry; Hanan, Garry S.; Duong, Adam
Journal of publication	International Journal Of Hydrogen Energy
Year of publication	2020
Journal volume	45
Pages of publication	2699 - 2708
a	10.6206 ± 0.0003 Å
b	14.3962 ± 0.0004 Å
c	19.5412 ± 0.0006 Å
α	90°
β	100.687 ± 0.001°
γ	90°
Cell volume	2935.95 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1691
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
260360 (current)	2021-01-02	cif/ Adding structures of 1559904 via cif-deposit CGI script.	1559904.cif