Crystallography Open Database

Information card for entry 4127223

Preview

Coordinates	4127223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H52 N P
Calculated formula	C34 H52 N P
SMILES	P12C(=C3N(C4[C@@]1(C(C)C)C=C[C@H](C2)C=4C(C)C)C(CC3(CC)CC)(C)C)C12CC3CC(C1)CC(C2)C3.P12C(=C3N(C4[C@]1(C(C)C)C=C[C@@H](C2)C=4C(C)C)C(CC3(CC)CC)(C)C)C12CC3CC(C1)CC(C2)C3
Title of publication	Reversible Intramolecular Cycloaddition of Phosphaalkene to an Arene Ring.
Authors of publication	Liu, Liu Leo; Zhou, Jiliang; Cao, Levy L.; Kim, Youngsuk; Stephan, Douglas W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8083 - 8087
a	16.497 ± 0.002 Å
b	8.9713 ± 0.001 Å
c	20.61 ± 0.002 Å
α	90°
β	105.159 ± 0.004°
γ	90°
Cell volume	2944.1 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
223189 (current)	2019-11-04	cif/ Updating files of 4127223, 4127224, 4127225, 4127226 Original log message: Adding full bibliography for 4127223--4127226.cif.	4127223.cif
215078	2019-05-13	cif/ Adding structures of 4127223, 4127224, 4127225, 4127226 via cif-deposit CGI script.	4127223.cif