Crystallography Open Database

Information card for entry 1564324

Preview

Coordinates	1564324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H61 B N2
Calculated formula	C48 H61 B N2
SMILES	n1(c(C[BH]2C3CCCC2CCC3)c([n+](c1c1ccccc1)c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1c(C(C)C)cccc1C(C)C
Title of publication	Mesoionic N-heterocyclic Olefin Catalysed Reductive Functionalization of CO2 for Consecutive N-Methylation of Amines
Authors of publication	Mandal, Swadhin K.; Maji, Subir; Das, Arpan
Journal of publication	Chemical Science
Year of publication	2021
a	13.968 ± 0.0011 Å
b	15.6349 ± 0.0013 Å
c	22.5739 ± 0.0017 Å
α	90.009 ± 0.003°
β	93.393 ± 0.002°
γ	90.024 ± 0.003°
Cell volume	4921.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.61 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1184
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.2034
Weighted residual factors for all reflections included in the refinement	0.241
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
274567 (current)	2022-04-19	cif/1: Fixing some Z values and formulae	1564324.cif
267948	2021-08-05	cif/ Adding structures of 1564324 via cif-deposit CGI script.	1564324.cif