Crystallography Open Database

Information card for entry 4516870

Preview

Coordinates	4516870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H41 Al Br N2 P
Calculated formula	C35 H41 Al Br N2 P
SMILES	P1(=[N]([Al](N=C1c1ccc(Br)cc1)(CC)CC)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)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	12.8768 ± 0.0004 Å
b	15.7414 ± 0.0005 Å
c	16.2486 ± 0.0006 Å
α	90°
β	102.37 ± 0.003°
γ	90°
Cell volume	3217.11 ± 0.19 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4516870.cif