Crystallography Open Database

Information card for entry 4121679

Preview

Coordinates	4121679.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	B(prime) in manuscript
Formula	C40 H56 Cl N O P2 Ru
Calculated formula	C40 H56 Cl N O P2 Ru
Title of publication	Alcohol amination with ammonia catalyzed by an acridine-based ruthenium pincer complex: a mechanistic study.
Authors of publication	Ye, Xuan; Plessow, Philipp N.; Brinks, Marion K.; Schelwies, Mathias; Schaub, Thomas; Rominger, Frank; Paciello, Rocco; Limbach, Michael; Hofmann, Peter
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	16
Pages of publication	5923 - 5929
a	15.6113 ± 0.0018 Å
b	13.7775 ± 0.0015 Å
c	17.341 ± 0.002 Å
α	90°
β	91.599 ± 0.002°
γ	90°
Cell volume	3728.3 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0473
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179018 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121679.cif
112729	2014-05-04	cif/ Updating files of 4121678, 4121679, 4121680, 4121681, 4121682 Original log message: Adding full bibliography for 4121678--4121682.cif.	4121679.cif
109511	2014-04-16	cif/ Adding structures of 4121678, 4121679, 4121680, 4121681, 4121682 via cif-deposit CGI script.	4121679.cif