Crystallography Open Database

Information card for entry 4132574

Preview

Coordinates	4132574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 N2 O2 P
Calculated formula	C29 H37 N2 O2 P
SMILES	P12[C@]3(N4C(N(C(=O)C(C4=O)(C)C)c4c(cc(cc4C)C)C)=C1C(C)(C)C)C(=CC(=C[C@]23C)C)C.P12[C@@]3(N4C(N(C(=O)C(C4=O)(C)C)c4c(cc(cc4C)C)C)=C1C(C)(C)C)C(=CC(=C[C@@]23C)C)C
Title of publication	A Room-Temperature-Stable Phosphanorcaradiene.
Authors of publication	Liu, Liu Leo; Zhou, Jiliang; Andrews, Ryan; Stephan, Douglas W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7466 - 7470
a	15.8551 ± 0.0014 Å
b	10.844 ± 0.0011 Å
c	15.1961 ± 0.0013 Å
α	90°
β	100.17 ± 0.003°
γ	90°
Cell volume	2571.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.11
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
242528 (current)	2019-11-26	cif/ Adding structures of 4132574, 4132575, 4132576, 4132577 via cif-deposit CGI script.	4132574.cif