Crystallography Open Database

Information card for entry 1570556

Preview

Coordinates	1570556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 Fe N2 O2 Zn
Calculated formula	C30 H34 Fe N2 O2 Zn
SMILES	[Zn]1(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(C)cc1C)C)[Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
Title of publication	Photochemical H<sub>2</sub> activation by an Zn-Fe heterometallic: a mechanistic investigation.
Authors of publication	Perez-Jimenez, Marina; Crimmin, Mark R.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	4
Pages of publication	1424 - 1430
a	14.1876 ± 0.0004 Å
b	14.5939 ± 0.0003 Å
c	26.9748 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5585.2 ± 0.2 Å³
Cell temperature	173 ± 0.14 K
Ambient diffraction temperature	173 ± 0.14 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289407 (current)	2024-02-04	cif/ Updating files of 1570556, 1570557 Original log message: Adding full bibliography for 1570556--1570557.cif.	1570556.cif
288326	2023-12-15	cif/ Adding structures of 1570556, 1570557 via cif-deposit CGI script.	1570556.cif