Crystallography Open Database

Information card for entry 4127683

Preview

Coordinates	4127683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H44 N2 O2 P2 Ru
Calculated formula	C25 H44 N2 O2 P2 Ru
SMILES	[RuH]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(N=C=O)C#[O]
Title of publication	Formamides as Isocyanate Surrogates: A Mechanistically Driven Approach to the Development of Atom-Efficient, Selective Catalytic Syntheses of Ureas, Carbamates, and Heterocycles.
Authors of publication	Bruffaerts, Jeffrey; von Wolff, Niklas; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	41
Pages of publication	16486 - 16493
a	14.3292 ± 0.0005 Å
b	11.8411 ± 0.0005 Å
c	16.1689 ± 0.0006 Å
α	90°
β	91.429 ± 0.003°
γ	90°
Cell volume	2742.58 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
220882 (current)	2019-11-02	cif/ Adding structures of 4127683, 4127684, 4127685 via cif-deposit CGI script.	4127683.cif