Crystallography Open Database

Information card for entry 4086714

Preview

Coordinates	4086714.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonlm21
Chemical name	(iPr-PONOP)W(CO)3
Formula	C20 H31 N O5 P2 W
Calculated formula	C20 H31 N O5 P2 W
SMILES	[W]12([P](Oc3[n]2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O]
Title of publication	Synthesis, Characterization, and Reactivities of Molybdenum and Tungsten PONOP Pincer Complexes
Authors of publication	Castro-Rodrigo, Ruth; Chakraborty, Sumit; Munjanja, Lloyd; Brennessel, William W.; Jones, William D.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	18
Pages of publication	3124
a	10.7399 ± 0.0019 Å
b	11.323 ± 0.002 Å
c	19.424 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2362.1 ± 0.8 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 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	0.0187
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.0363
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
186938 (current)	2016-10-05	cif/ Adding structures of 4086711, 4086712, 4086713, 4086714 via cif-deposit CGI script.	4086714.cif