Crystallography Open Database

Information card for entry 7223251

Preview

Coordinates	7223251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H33 Cl2 I N4 P2
Calculated formula	C38 H33 Cl2 I N4 P2
SMILES	P(c1ccccc1)(c1ccccc1)c1nccn1c1cccc(n2c([P+](c3ccccc3)(c3ccccc3)C)ncc2)c1.[I-].C(Cl)Cl
Title of publication	Co-catalysis of a bi-functional ligand containing phosphine and Lewis acidic phosphonium for hydroformylation‒acetalization of olefins
Authors of publication	Li, Yong-Qi; Wang, Peng; Liu, Huan; Lu, Yong; Zhao, Xiao-Li; Liu, Ye
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1798
a	9.5438 ± 0.0007 Å
b	39.836 ± 0.003 Å
c	10.6814 ± 0.0011 Å
α	90°
β	116.464 ± 0.003°
γ	90°
Cell volume	3635.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1053
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
181750 (current)	2016-04-05	cif/ Updating files of 7223249, 7223250, 7223251 Original log message: Adding full bibliography for 7223249--7223251.cif.	7223251.cif
170303	2015-11-14	cif/ Adding structures of 7223249, 7223250, 7223251 via cif-deposit CGI script.	7223251.cif