Crystallography Open Database

Information card for entry 4516866

Preview

Coordinates	4516866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H53 Al N P
Calculated formula	C44 H53 Al N P
SMILES	[N]1(=P(C(=C([Al]1(CC)CC)c1ccccc1)CC)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C.c1ccccc1
Title of publication	N-Geminal P/Al Lewis Pair-Alkyne Dipolar Cycloaddition to the Zwitterionic C<sub>2</sub>PNAl-Heterocyclopentene.
Authors of publication	Ding, Shuang; Li, Jiancheng; Liu, Rui; Fu, Gang; Zhu, Hongping; Liu, Weiping; Ye, Qingsong
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	6
Pages of publication	2405 - 2414
a	9.0888 ± 0.0005 Å
b	12.6922 ± 0.0008 Å
c	18.1397 ± 0.001 Å
α	81.178 ± 0.005°
β	75.876 ± 0.005°
γ	71.478 ± 0.005°
Cell volume	1917.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
239603 (current)	2019-11-24	cif/ Adding structures of 4516864, 4516865, 4516866, 4516867, 4516868, 4516869, 4516870, 4516871 via cif-deposit CGI script.	4516866.cif