Crystallography Open Database

Information card for entry 4514023

Preview

Coordinates	4514023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H65 Cl F6 P5 Pd3 Sb
Calculated formula	C78 H65 Cl F6 P5 Pd3 Sb
SMILES	c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Pd]123[Cl][Pd]43([P](c3ccccc3)(c3ccccc3)c3ccccc3)[P](c3ccccc3)(c3ccccc3)[Pd]24([P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[F-][Sb](F)(F)(F)(F)F
Title of publication	A Robust and Efficient Pd3 Cluster Catalyst for the Suzuki Reaction and Its Odd Mechanism
Authors of publication	Fu, Fangyu; Xiang, Ji; Cheng, Hao; Cheng, Longjiu; Chong, Hanbao; Wang, Shuxin; Li, Peng; Wei, Shiqiang; Zhu, Manzhou; Li, Yadong
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	3
Pages of publication	1860
a	15.3747 ± 0.0012 Å
b	16.9302 ± 0.0014 Å
c	27.578 ± 0.002 Å
α	90°
β	93.07 ± 0.001°
γ	90°
Cell volume	7168.2 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.1005
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
193398 (current)	2017-03-04	cif/ Updating files of 4514023 Original log message: Adding full bibliography for 4514023.cif.	4514023.cif
191945	2017-02-10	cif/ Adding structures of 4514023 via cif-deposit CGI script.	4514023.cif