Crystallography Open Database

Information card for entry 1570848

Preview

Coordinates	1570848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H63 N3
Calculated formula	C46 H63 N3
SMILES	N1(c2c(C(C)C)cccc2C(C)C)C(N(c2c(C(C)C)cccc2C(C)C)CCCC1)=C=NC12CC3CC(C2)CC(C1)C3.c1ccccc1
Title of publication	Ambiphilicity of ring-expanded N-heterocyclic carbenes.
Authors of publication	Vermersch, François; Wang, Victor T.; Abdellaoui, Mehdi; Jazzar, Rodolphe; Bertrand, Guy
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	10
Pages of publication	3707 - 3710
a	20.277 ± 0.003 Å
b	10.5458 ± 0.0012 Å
c	18.401 ± 0.002 Å
α	90°
β	92.839 ± 0.006°
γ	90°
Cell volume	3930 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
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	0.0986
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290837 (current)	2024-04-05	cif/ Updating files of 1570844, 1570845, 1570846, 1570847, 1570848, 1570849, 1570850 Original log message: Adding full bibliography for 1570844--1570850.cif.	1570848.cif
289240	2024-02-01	cif/ Adding structures of 1570844, 1570845, 1570846, 1570847, 1570848, 1570849, 1570850 via cif-deposit CGI script.	1570848.cif