Crystallography Open Database

Information card for entry 7036930

Preview

Coordinates	7036930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H54 B F24 N3 O2 Pd S
Calculated formula	C59 H54 B F24 N3 O2 Pd S
SMILES	[Pd]12([S](c3ccccc3)Cc3[n]1c(ccc3)Cn1[n]2c(cc1C)C)C.FC(F)(F)c1cc(cc(c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F.O(CC)CC.O(CC)CC
Title of publication	Effect of chalcogens on CO insertion into the palladium-methyl bond of [(N^N^X)Pd(CH3)](+) (X = O, S, Se) and on CO/ethylene copolymerisation.
Authors of publication	Kumar, Kamlesh; Darkwa, James
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	47
Pages of publication	20714 - 20727
a	41.545 ± 0.01 Å
b	12.996 ± 0.003 Å
c	24.09 ± 0.005 Å
α	90°
β	104.638 ± 0.005°
γ	90°
Cell volume	12584 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0772
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
171255 (current)	2015-12-09	cif/ Updating files of 7036928, 7036929, 7036930, 7036931, 7036932, 7036933 Original log message: Adding full bibliography for 7036928--7036933.cif.	7036930.cif
169784	2015-10-28	cif/ Adding structures of 7036928, 7036929, 7036930, 7036931, 7036932, 7036933 via cif-deposit CGI script.	7036930.cif