Crystallography Open Database

Information card for entry 7223249

Preview

Coordinates	7223249.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1, 3-Bis(2-diphenylphosphino-3-methylimidazolyl)benzene
Formula	C36 H28 N4 P2
Calculated formula	C36 H28 N4 P2
SMILES	P(c1ccccc1)(c1ccccc1)c1nccn1c1cc(n2c(P(c3ccccc3)c3ccccc3)ncc2)ccc1
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	8.8542 ± 0.0003 Å
b	12.9976 ± 0.0004 Å
c	14.0901 ± 0.0005 Å
α	100.076 ± 0.001°
β	90.969 ± 0.001°
γ	92.406 ± 0.001°
Cell volume	1594.63 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	7223249.cif
170303	2015-11-14	cif/ Adding structures of 7223249, 7223250, 7223251 via cif-deposit CGI script.	7223249.cif