Crystallography Open Database

Information card for entry 1540026

Preview

Coordinates	1540026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H23 N2 O6 P W
Calculated formula	C35 H23 N2 O6 P W
SMILES	[W]([P]1(OC(=c2n1cccc2)c1ncccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Rearrangement and deoxygenation of 3,3-bis(2-pyridyl)oxaphosphirane complexes.
Authors of publication	Klein, Melina; Schnakenburg, Gregor; Espinosa Ferao, Arturo; Streubel, Rainer
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	5
Pages of publication	2085 - 2094
a	8.8558 ± 0.0002 Å
b	19.929 ± 0.0004 Å
c	19.9303 ± 0.0004 Å
α	61.0439 ± 0.0008°
β	87.8491 ± 0.0008°
γ	84.3858 ± 0.0011°
Cell volume	3062.77 ± 0.11 Å³
Cell temperature	123 K
Ambient diffraction temperature	123.15 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	0.0793
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
176078 (current)	2016-02-05	cif/ Updating files of 1540026, 1540027, 1540028 Original log message: Adding full bibliography for 1540026--1540028.cif.	1540026.cif
169164	2015-10-15	cif/ Adding structures of 1540026, 1540027, 1540028 via cif-deposit CGI script.	1540026.cif