Crystallography Open Database

Information card for entry 1556313

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Coordinates	1556313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 Br N3 O5 Pd S
Calculated formula	C23 H20 Br N3 O3 Pd S
SMILES	Brc1ccc(cc1)C1O[Pd]2([N](=C(N=1)SCc1ccccc1)Cc1cccc[n]21)OC(=O)C
Title of publication	Thiopseudourea ligated palladium complexes: synthesis, characterization and application as catalysts for Suzuki‒Miyaura, Sonogashira, Heck and Hiyama reactions
Authors of publication	Srinivas, Keesara; Srinivas, Pottabathula; Prathima, Parvathaneni Sai; Balaswamy, Kodicherla; Sridhar, Balsubramanian; Rao, Mandapati Mohan
Journal of publication	Catalysis Science & Technology
Year of publication	2012
Journal volume	2
Journal issue	6
Pages of publication	1180
a	7.724 ± 0.005 Å
b	13.385 ± 0.005 Å
c	14 ± 0.005 Å
α	68.935 ± 0.005°
β	83.939 ± 0.005°
γ	89.447 ± 0.005°
Cell volume	1342.5 ± 1.1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0298
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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
244208 (current)	2019-11-28	cif/ Adding structures of 1556313 via cif-deposit CGI script.	1556313.cif