Crystallography Open Database

Information card for entry 7222238

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Coordinates	7222238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H64 N2 O6 P2 Pd2
Calculated formula	C54 H64 N2 O6 P2 Pd2
SMILES	c12O[P](c3ccccc3)(c3ccccc3)[Pd]3([O]=C(O[Pd]4(c5ccc(cc5O[P]4(c4ccccc4)c4ccccc4)CN(C(C)C)C(C)C)[O]=C(O3)C)C)c1ccc(c2)CN(C(C)C)C(C)C
Title of publication	Mono- and binuclear palladacycles via regioselective C‒H bond activation: syntheses, mechanistic insights and catalytic activity in direct arylation of azoles
Authors of publication	Pandey, Dilip K.; Khake, Shrikant M.; Gonnade, Rajesh G.; PUNJI, BENUDHAR
Journal of publication	RSC Adv.
Year of publication	2015
a	11.119 ± 0.0002 Å
b	11.0743 ± 0.0003 Å
c	21.2441 ± 0.0005 Å
α	90°
β	99.941 ± 0.001°
γ	90°
Cell volume	2576.62 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222238.cif
158180	2015-09-19	cif/ Adding structures of 7222234, 7222235, 7222236, 7222237, 7222238 via cif-deposit CGI script.	7222238.cif