Crystallography Open Database

Information card for entry 1570845

Preview

Coordinates	1570845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 N2
Calculated formula	C38 H50 N2
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	9.9626 ± 0.0002 Å
b	12.7843 ± 0.0002 Å
c	13.6552 ± 0.0002 Å
α	69.243 ± 0.001°
β	75.674 ± 0.001°
γ	87.52 ± 0.001°
Cell volume	1573.84 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1570845.cif
289240	2024-02-01	cif/ Adding structures of 1570844, 1570845, 1570846, 1570847, 1570848, 1570849, 1570850 via cif-deposit CGI script.	1570845.cif