Crystallography Open Database

Information card for entry 1570355

Preview

Coordinates	1570355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H51 B2 F27 N5 O P4 W
Calculated formula	C54 H56 B2 F24 N2 O P4 W
SMILES	C1CCC[O]1[W]12(/N=N/B(c3c(c(c(c(c3F)F)F)F)F)c3c(c(c(c(c3[B](c3c(c(c(c(c3F)F)F)F)F)(c3c(c(c(c(c3F)F)F)F)F)c3c(c(c(c(c3F)F)F)F)F)F)F)F)F)([P](CC)(CC)CC[P]1(CC)CC)[P](CC[P]2(CC)CC)(CC)CC
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	15.1504 ± 0.0009 Å
b	23.4318 ± 0.0015 Å
c	19.2226 ± 0.0011 Å
α	90°
β	93.953 ± 0.002°
γ	90°
Cell volume	6807.8 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	8
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	0.1065
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1939
Weighted residual factors for all reflections included in the refinement	0.2199
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation probe	x-ray
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
288763 (current)	2024-01-06	cif/ Updating files of 1570353, 1570354, 1570355, 1570356, 1570357 Original log message: Adding full bibliography for 1570353--1570357.cif.	1570355.cif
287709	2023-11-22	cif/ Adding structures of 1570353, 1570354, 1570355, 1570356, 1570357 via cif-deposit CGI script.	1570355.cif