Crystallography Open Database

Information card for entry 1573094

Preview

Coordinates	1573094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 N2 Se
Calculated formula	C29 H24 N2 Se
SMILES	[Se]=C1N(C=CN1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
Title of publication	IBzH (IBenzhydryl): sterically-flexible N-aliphatic N-heterocyclic carbenes (NHCs) for iron-catalyzed C(sp3)–C(sp2) cross-coupling of unactivated haloalkanes
Authors of publication	Kardela, Marlena; Dziuk, Błażej; Szostak, Roman; Szostak, Michal; Bisz, Elwira
Journal of publication	Catalysis Science & Technology
Year of publication	2024
Journal volume	14
Journal issue	24
Pages of publication	7002 - 7008
a	8.3091 ± 0.0001 Å
b	25.5056 ± 0.0002 Å
c	11.3577 ± 0.0001 Å
α	90°
β	107.935 ± 0.001°
γ	90°
Cell volume	2290.06 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
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	0.0252
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
297069 (current)	2025-01-06	cif/ Updating files of 1573093, 1573094 Original log message: Adding full bibliography for 1573093--1573094.cif.	1573094.cif
295881	2024-11-13	cif/ Adding structures of 1573093, 1573094 via cif-deposit CGI script.	1573094.cif