Crystallography Open Database

Information card for entry 7063094

Preview

Coordinates	7063094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H40 O4 P4 W
Calculated formula	C50 H40 O4 P4 W
SMILES	[W]1([P@@]2(P3C(=C([C@@]2(P2[P@@]1(C(=C([C@@]32c1ccccc1)c1ccccc1)c1ccccc1)CC)c1ccccc1)c1ccccc1)c1ccccc1)CC)(C#[O])(C#[O])(C#[O])C#[O].[W]1([P@]2(P3C(=C([C@]2(P2[P@]1(C(=C([C@]32c1ccccc1)c1ccccc1)c1ccccc1)CC)c1ccccc1)c1ccccc1)c1ccccc1)CC)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Synthesis of P,P-bidentate caged phosphines via tungsten pentacarbonyl-promoted cycloaddition reactions of 1-alkyl-1,2-diphospholes
Authors of publication	Zagidullin, Almaz A.; Ganushevich, Yulia S.; Korchagin, Denis V.; Lönnecke, Peter; Hey-Hawkins, Evamarie; Miluykov, Vasili A.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	15
Pages of publication	6848 - 6856
a	11.1996 ± 0.0001 Å
b	12.577 ± 0.0002 Å
c	17.0315 ± 0.0002 Å
α	96.854 ± 0.001°
β	105.569 ± 0.001°
γ	108.354 ± 0.001°
Cell volume	2138.21 ± 0.05 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0235
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
291677 (current)	2024-05-05	cif/ Updating files of 7063092, 7063093, 7063094 Original log message: Adding full bibliography for 7063092--7063094.cif.	7063094.cif
290532	2024-03-19	cif/ Adding structures of 7063092, 7063093, 7063094 via cif-deposit CGI script.	7063094.cif