Crystallography Open Database

Information card for entry 7706465

Preview

Coordinates	7706465.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	AS-401
Formula	C47 H64 N O11 P2 W2
Calculated formula	C47 H64 N O11 P2 W2
SMILES	[W]([P]([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])([P@@+](NC(C)(C)C)(c1cc(cc(c1)C(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	9.5701 ± 0.0014 Å
b	22.718 ± 0.003 Å
c	24.433 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5312.1 ± 1.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7706465.cif
261131	2021-01-22	cif/ Adding structures of 7706462, 7706463, 7706464, 7706465 via cif-deposit CGI script.	7706465.cif