Crystallography Open Database

Information card for entry 1570356

Preview

Coordinates	1570356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 B F15 N2 P4 W
Calculated formula	C38 H50 B F15 N2 P4 W
SMILES	[WH2]12([P](CC)(CC)CC[P]2(CC)CC)([P](CC[P]1(CC)CC)(CC)CC)/N=N/[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	10.9692 ± 0.00003 Å
b	20.0639 ± 0.00004 Å
c	20.4791 ± 0.00004 Å
α	90°
β	101.51 ± 0.003°
γ	90°
Cell volume	4416.5 ± 0.05 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0254
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for all reflections	0.0737
Weighted residual factors for significantly intense reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.0473
Goodness-of-fit parameter for all reflections included in the refinement	0.9933
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.	1570356.cif
287709	2023-11-22	cif/ Adding structures of 1570353, 1570354, 1570355, 1570356, 1570357 via cif-deposit CGI script.	1570356.cif