Crystallography Open Database

Information card for entry 1564767

Preview

Coordinates	1564767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H76 Br4 Cl4 N4 Pd2
Calculated formula	C56 H76 Br4 Cl4 N4 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	14.6417 ± 0.0004 Å
b	19.3275 ± 0.0006 Å
c	22.4789 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6361.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1564767.cif
269372	2021-09-30	cif/ Adding structures of 1564765, 1564766, 1564767, 1564768, 1564769, 1564770 via cif-deposit CGI script.	1564767.cif