Crystallography Open Database

Information card for entry 7706464

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Coordinates	7706464.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	AS-418-2
Formula	C50 H69 Li O16 P2 W2
Calculated formula	C50 H69 Li O16 P2 W2
SMILES	[W]([P]([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(P(=[O][Li]123[O]4CC[O]1CC[O]2CC[O]3CC4)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].O(CC)CC
Title of publication	Molecular 1,1'-bifunctional mixed-valence P-P compounds, enabled through metal complexation.
Authors of publication	Schmer, Alexander; Bauza, Antonio; Schnakenburg, Gregor; Frontera, Antonio; Streubel, Rainer
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	6
Pages of publication	2131 - 2137
a	12.8111 ± 0.0006 Å
b	20.0384 ± 0.0006 Å
c	22.5678 ± 0.0007 Å
α	100.106 ± 0.003°
β	98.87 ± 0.004°
γ	99.627 ± 0.003°
Cell volume	5521.8 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1587
Residual factor for significantly intense reflections	0.1337
Weighted residual factors for significantly intense reflections	0.2269
Weighted residual factors for all reflections included in the refinement	0.2383
Goodness-of-fit parameter for all reflections included in the refinement	1.244
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
262646 (current)	2021-03-05	cif/ Updating files of 7706462, 7706463, 7706464, 7706465 Original log message: Adding full bibliography for 7706462--7706465.cif.	7706464.cif
261131	2021-01-22	cif/ Adding structures of 7706462, 7706463, 7706464, 7706465 via cif-deposit CGI script.	7706464.cif