Crystallography Open Database

Information card for entry 7044726

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Structure parameters

Formula	C54 H58 O2 P2 Pd S2
Calculated formula	C54 H58 O2 P2 Pd S2
Title of publication	Regioisomerism in coordination chemistry: oxidative addition of bifunctional ligand to palladium, stabilized with 1,2-bis(diphenylphosphino)ethane
Authors of publication	Martyanov, Konstantin A.; Cherkasov, Vladimir Kuz'mich; Abakumov, Gleb Arsent'evich; Baranov, Evgeny V.; Shavyrin, Andrey; Kuropatov, Viacheslav
Journal of publication	Dalton Transactions
Year of publication	2017
a	17.9561 ± 0.0001 Å
b	17.9561 ± 0.0001 Å
c	14.8394 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4784.54 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.0499
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044726.cif
203025	2017-11-10	cif/ Adding structures of 7044726, 7044727 via cif-deposit CGI script.	7044726.cif