Crystallography Open Database

Information card for entry 4347110

Preview

Coordinates	4347110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H54 F12 N6 O9 P2 Pd2
Calculated formula	C57 H54 F12 N6 O9 P2 Pd2
SMILES	[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)=C1N(N=CN1CCCN1C=NN(C1=[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)C(C)C)C(C)C.O
Title of publication	Accessing a Biologically Relevant Benzofuran Skeleton by a One-Pot Tandem Heck Alkynylation/Cyclization Reaction Using Well-Defined Palladium N-Heterocyclic Carbene Complexes.
Authors of publication	Kumar, Anuj; Gangwar, Manoj Kumar; Prakasham, A. P.; Mhatre, Darshan; Kalita, Alok Ch; Ghosh, Prasenjit
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	6
Pages of publication	2882 - 2893
a	12.34 ± 0.003 Å
b	12.563 ± 0.003 Å
c	20.985 ± 0.005 Å
α	85.743 ± 0.005°
β	88.822 ± 0.007°
γ	83.674 ± 0.006°
Cell volume	3224.3 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276340 (current)	2022-06-28	cif/4/34/71/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entries 4347108-4347110.	4347110.cif
232171	2019-11-23	cif/ Adding structures of 4347104, 4347105, 4347106, 4347107, 4347108, 4347109, 4347110, 4347111, 4347112 via cif-deposit CGI script.	4347110.cif