Crystallography Open Database

Information card for entry 4517337

Preview

Coordinates	4517337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H172 Ag4 Br4 Cl6 P4
Calculated formula	C98 H158 Ag4 Br4 Cl6 P4
SMILES	C12(CC3CC(C1)CC(C2)C3)[P]([Ag]123[Br]4[Ag]5([P](C67CC8CC(C6)CC(C7)C8)(C67CC8CC(C6)CC(C7)C8)CCCC)[Br]1[Ag]1([P](C67CC8CC(C6)CC(C7)C8)(C67CC8CC(C6)CC(C7)C8)CCCC)[Br]3[Ag]24([P](C23CC4CC(C2)CC(C3)C4)(C23CC4CC(C2)CC(C4)C3)CCCC)[Br]51)(C12CC3CC(C1)CC(C3)C2)CCCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Ag/Pd Cocatalyzed Direct Arylation of Fluoroarene Derivatives with Aryl Bromides
Authors of publication	Panigrahi, Adyasha; Whitaker, Daniel; Vitorica-Yrezabal, Iñigo J.; Larrosa, Igor
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	2100 - 2107
a	27.5364 ± 0.0005 Å
b	15.9525 ± 0.0002 Å
c	25.9141 ± 0.0005 Å
α	90°
β	112.975 ± 0.002°
γ	90°
Cell volume	10480.4 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257038 (current)	2020-10-04	cif/ Updating files of 4517336, 4517337 Original log message: Adding full bibliography for 4517336--4517337.cif.	4517337.cif
247203	2020-01-25	cif/ Adding structures of 4517337 via cif-deposit CGI script.	4517337.cif