Crystallography Open Database

Information card for entry 4350203

Preview

Coordinates	4350203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H71 B O P6 Pd S4 W3
Calculated formula	C43 H68 B O P6 Pd S4 W3
SMILES	[W]123456([W]789%10%11([W]%12%13%141([Pd]27([S]49)([S]%10%12)([S]5%13)C#[O])([S]38)[P](C)(C)CC[P]%14(C)C)[P](C)(C)CC[P]%11(C)C)[P](C)(C)CC[P]6(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis of the novel [W3PdS4H3(dmpe)3(CO)]+ cubane cluster and kinetic studies on the substitution of coordinated hydrides in acidic media.
Authors of publication	Algarra, Andrés G; Basallote, Manuel G.; Feliz, Marta; Fernandez-Trujillo, M Jesús; Guillamón, Eva; Llusar, Rosa; Vicent, Cristian
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	14
Pages of publication	5576 - 5584
a	32.037 ± 0.003 Å
b	21.782 ± 0.002 Å
c	22.351 ± 0.002 Å
α	90°
β	134.204 ± 0.002°
γ	90°
Cell volume	11181 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1197
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
239781 (current)	2019-11-25	cif/ Adding structures of 4350203 via cif-deposit CGI script.	4350203.cif