Crystallography Open Database

Information card for entry 4107489

Preview

Coordinates	4107489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H37 F3 O9 P2 Pd
Calculated formula	C20 H37 F3 O9 P2 Pd
SMILES	[Pd]1([P]2(OC(C(O2)(C)C)(C)C)OC(C([OH]1)(C)C)(C)C)(P1(=O)OC(C(O1)(C)C)(C)C)OC(=O)C(F)(F)F
Title of publication	Palladium-Catalyzed Dehydrogenative Cis Double Phosphorylation of Alkynes with H-Phosphonate Leading to (Z)-Bisphosphoryl-1-alkenes
Authors of publication	Li-Biao Han; Yutaka Ono; Shigeru Shimada
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2752 - 2753
a	12.5585 ± 0.0008 Å
b	10.5717 ± 0.0007 Å
c	21.191 ± 0.0014 Å
α	90°
β	98.341 ± 0.001°
γ	90°
Cell volume	2783.7 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4107489.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107489.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107489.cif
55173	2012-05-03	cif/ Adding structures of 4107489 via cif-deposit CGI script.	4107489.cif