Crystallography Open Database

Information card for entry 7229601

Preview

Coordinates	7229601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H88 F12 N2 O P6 Pd2 S4
Calculated formula	C90 H78 F12 N2 P6 Pd2 S4
SMILES	[Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]=C(S1)N(CCN(C1=[S][Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)S1)Cc1ccccc1)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	From recovered metal waste to high-performance palladium catalysts
Authors of publication	Jantan, Khairil Anuar; Kwok, Chuek Yee; Chan, Kuang Wen; Marchiò, Luciano; White, Andrew J. P.; Deplano, Paola; Serpe, Angela; Wilton-Ely, James
Journal of publication	Green Chemistry
Year of publication	2017
a	33.0045 ± 0.0005 Å
b	10.85381 ± 0.00018 Å
c	26.7343 ± 0.0004 Å
α	90°
β	106.511 ± 0.0016°
γ	90°
Cell volume	9182 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
203408 (current)	2017-11-21	cif/ Adding structures of 7229599, 7229600, 7229601 via cif-deposit CGI script.	7229601.cif