Crystallography Open Database

Information card for entry 7120835

7120834 << 7120835 >> 7120836

Preview

Coordinates	7120835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H80 N4 O3 P2
Calculated formula	C59 H80 N4 O3 P2
SMILES	P(P=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)=C([O-])c1n(c2c(cccc2C(C)C)C(C)C)cc[n+]1c1c(cccc1C(C)C)C(C)C.C1OCCOC1
Title of publication	Synthesis of P2C2O2 and P2CO via NHC-Mediated Coupling of the Phosphaethynolate Anion
Authors of publication	Gilliard, Robert J.; Suter, Riccardo; Schrader, Erik; Benkö, Zoltan; Rheingold, Arnold L.; Grützmacher, Hansjörg; Protasiewicz, John D.
Journal of publication	Chem. Commun.
Year of publication	2017
a	12.406 ± 0.0005 Å
b	14.2364 ± 0.0004 Å
c	31.2334 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	5516.3 ± 0.4 Å³
Cell temperature	105.79 ± 0.12 K
Ambient diffraction temperature	105.79 ± 0.12 K
Number of distinct elements	5
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	0.0961
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2221
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
202388 (current)	2017-10-28	cif/ Adding structures of 7120835, 7120836 via cif-deposit CGI script.	7120835.cif