Crystallography Open Database

Information card for entry 1570386

Preview

Coordinates	1570386.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PW2
Formula	C13 H30 Br P Pd
Calculated formula	C13 H30 Br P Pd
SMILES	[Pd](Br)([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C
Title of publication	Visible light-induced palladium-carbon bond weakening in catalytically relevant T-shaped complexes.
Authors of publication	Waddell, Peter M.; Tian, Lei; Scavuzzo, Anthony R.; Venigalla, Lalu; Scholes, Gregory D.; Carrow, Brad P.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	48
Pages of publication	14217 - 14228
a	8.5537 ± 0.0002 Å
b	9.5525 ± 0.0002 Å
c	10.1463 ± 0.0002 Å
α	91.5542 ± 0.0009°
β	91.4639 ± 0.0009°
γ	94.101 ± 0.0009°
Cell volume	826.31 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.018
Residual factor for significantly intense reflections	0.0155
Weighted residual factors for significantly intense reflections	0.0371
Weighted residual factors for all reflections included in the refinement	0.0378
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
288754 (current)	2024-01-06	cif/ Updating files of 1570385, 1570386, 1570387, 1570388, 1570389, 1570390 Original log message: Adding full bibliography for 1570385--1570390.cif.	1570386.cif
287844	2023-11-29	cif/ Adding structures of 1570385, 1570386, 1570387, 1570388, 1570389, 1570390 via cif-deposit CGI script.	1570386.cif