Crystallography Open Database

Information card for entry 7241930

7241929 << 7241930 >> 7241931

Preview

Coordinates	7241930.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DPrCuCl in manuscript
Formula	C41 H49 Cl6 Cu N2
Calculated formula	C41 H49 Cl6 Cu N2
SMILES	[Cu](Cl)=C1N(Cc2c(cccc2)c2c(CN1c1c(cccc1C(C)C)C(C)C)cccc2)c1c(cccc1C(C)C)C(C)C.C(Cl)(Cl)Cl.C(Cl)Cl
Title of publication	Copper-catalysed synthesis of α-alkylidene cyclic carbonates from propargylic alcohols and CO2
Authors of publication	Cervantes-Reyes, Alejandro; Farshadfar, Kaveh; Rudolph, Matthias; Rominger, Frank; Schaub, Thomas; Ariafard, Alireza; Hashmi, A. Stephen K.
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	889 - 897
a	10.624 ± 0.0012 Å
b	23.227 ± 0.003 Å
c	17.226 ± 0.002 Å
α	90°
β	97.34 ± 0.003°
γ	90°
Cell volume	4215.9 ± 0.9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.1245
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1998
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
261715 (current)	2021-02-05	cif/ Updating files of 7241930, 7241931 Original log message: Adding full bibliography for 7241930--7241931.cif.	7241930.cif
260110	2020-12-23	cif/ Adding structures of 7241930, 7241931 via cif-deposit CGI script.	7241930.cif