Crystallography Open Database

Information card for entry 4513803

Preview

Coordinates	4513803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H40 N2 O P2 Ru
Calculated formula	C42 H40 N2 O P2 Ru
SMILES	[RuH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](CCN2C2c3[n]1cccc3CCC2)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	A Ruthenium Catalyst with Unprecedented Effectiveness for the Coupling Cyclization of γ-Amino Alcohols and Secondary Alcohols
Authors of publication	Pan, Bing; Liu, Bo; Yue, Erlin; Liu, Qingbin; Yang, Xinzheng; Wang, Zheng; Sun, Wen-Hua
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	1247
a	9.894 ± 0.002 Å
b	19.922 ± 0.004 Å
c	22.901 ± 0.006 Å
α	90°
β	103.78 ± 0.03°
γ	90°
Cell volume	4384.1 ± 1.8 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 significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2009
Weighted residual factors for all reflections included in the refinement	0.2128
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
177387 (current)	2016-03-04	cif/ Updating files of 4513803, 4513804 Original log message: Adding full bibliography for 4513803--4513804.cif.	4513803.cif
174870	2016-01-24	cif/ Adding structures of 4513803, 4513804 via cif-deposit CGI script.	4513803.cif