Crystallography Open Database

Information card for entry 1568450

Preview

Coordinates	1568450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H64 Fe2 N4
Calculated formula	C51 H64 Fe2 N4
SMILES	[Fe]123(N(C(=C(C(=[N]3c3c(cccc3C)C)C)C)C)c3c(cccc3C)C)[Fe]3(N(C(=C(C(=[N]3c3c(cccc3C)C)C)C)C)c3c(cccc3C)C)([H]1)[H]2.c1(ccccc1)C
Title of publication	Dynamic effects on ligand field from rapid hydride motion in an iron(ii) dimer with an S = 3 ground state
Authors of publication	McWilliams, Sean F.; Mercado, Brandon Q.; MacLeod, K. Cory; Fataftah, Majed S.; Tarrago, Maxime; Wang, Xiaoping; Bill, Eckhard; Ye, Shengfa; Holland, Patrick L.
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	9
Pages of publication	2303 - 2312
a	11.8026 ± 0.0003 Å
b	10.9628 ± 0.0003 Å
c	17.4178 ± 0.0005 Å
α	90°
β	94.36 ± 0.003°
γ	90°
Cell volume	2247.16 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.6 Å
Diffraction radiation type	neutrons
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281385 (current)	2023-03-04	cif/ Updating files of 1568447, 1568448, 1568449, 1568450 Original log message: Adding full bibliography for 1568447--1568450.cif.	1568450.cif
280963	2023-02-20	cif/ Adding structures of 1568447, 1568448, 1568449, 1568450 via cif-deposit CGI script.	1568450.cif