Crystallography Open Database

Information card for entry 1564766

Preview

Coordinates	1564766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H74 Br2 N4 O2 Pd2
Calculated formula	C54 H74 Br2 N4 O2 Pd2
Title of publication	Evidence for “cocktail”-type catalysis in Buchwald–Hartwig reaction. A mechanistic study
Authors of publication	Prima, Darya O.; Madiyeva, Malena; Burykina, Julia V.; Minyaev, Mikhail E.; Boiko, Daniil A.; Ananikov, Valentine P.
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	21
Pages of publication	7171 - 7188
a	12.4263 ± 0.0003 Å
b	14.7841 ± 0.0004 Å
c	16.2288 ± 0.0004 Å
α	90°
β	103.567 ± 0.001°
γ	90°
Cell volume	2898.23 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
270345 (current)	2021-11-06	cif/ Updating files of 1564765, 1564766, 1564767, 1564768, 1564769, 1564770 Original log message: Adding full bibliography for 1564765--1564770.cif.	1564766.cif
269372	2021-09-30	cif/ Adding structures of 1564765, 1564766, 1564767, 1564768, 1564769, 1564770 via cif-deposit CGI script.	1564766.cif