Crystallography Open Database

Information card for entry 1575142

Preview

Coordinates	1575142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 O6 P Pd
Calculated formula	C30 H33 O6 P Pd
Title of publication	Insights into the mechanism of active catalyst generation for the Pd<sup>II</sup>(acac)<sub>2</sub>/PPh<sub>3</sub> system in the context of telomerization of 1,3-butadiene.
Authors of publication	Bouley, Bailey S.; Bae, Dae Young; Chakrabarti, Sagnik; Rosen, Mari; Kennedy, Robert D.; Mirica, Liviu M.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	34
Pages of publication	15486 - 15498
a	10.9495 ± 0.0004 Å
b	15.9935 ± 0.0006 Å
c	16.2962 ± 0.0006 Å
α	90°
β	99.235 ± 0.001°
γ	90°
Cell volume	2816.81 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
302549 (current)	2025-10-06	cif/ Updating files of 1575141, 1575142, 1575143 Original log message: Adding full bibliography for 1575141--1575143.cif.	1575142.cif
301309	2025-07-22	cif/ Adding structures of 1575141, 1575142, 1575143 via cif-deposit CGI script.	1575142.cif