Crystallography Open Database

Information card for entry 1570354

Preview

Coordinates	1570354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H59 B2 F24 N4 P4 W
Calculated formula	C60 H59 B2 F24 N4 P4 W
Title of publication	An orbitally adapted push-pull template for N<sub>2</sub> activation and reduction to diazene-diide.
Authors of publication	Specklin, David; Boegli, Marie-Christine; Coffinet, Anaïs; Escomel, Léon; Vendier, Laure; Grellier, Mary; Simonneau, Antoine
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	48
Pages of publication	14262 - 14270
a	12.833 ± 0.003 Å
b	24.785 ± 0.005 Å
c	19.899 ± 0.004 Å
α	90°
β	91.015 ± 0.007°
γ	90°
Cell volume	6328 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.0833
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288763 (current)	2024-01-06	cif/ Updating files of 1570353, 1570354, 1570355, 1570356, 1570357 Original log message: Adding full bibliography for 1570353--1570357.cif.	1570354.cif
287709	2023-11-22	cif/ Adding structures of 1570353, 1570354, 1570355, 1570356, 1570357 via cif-deposit CGI script.	1570354.cif