Crystallography Open Database

Information card for entry 7242201

Preview

Coordinates	7242201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 Cl N O2 Ru
Calculated formula	C21 H32 Cl N O2 Ru
SMILES	[Ru]123456(Cl)(OC(c7[n]1cccc7)(C)C)[c]1([c]2([c]3([c]4([c]5([c]61C)C)C)C)C)C.OC
Title of publication	(Hexamethylbenzene)Ru catalysts for the Aldehyde-Water Shift reaction
Authors of publication	Phearman, Alexander S.; Moore, Jewelianna M.; Bhagwandin, Dayanni D.; Goldberg, Jonathan M.; Heinekey, D. Michael; Goldberg, Karen I.
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	4
Pages of publication	1609 - 1615
a	14.7118 ± 0.0006 Å
b	9.3818 ± 0.0004 Å
c	14.7793 ± 0.0007 Å
α	90°
β	91.266 ± 0.002°
γ	90°
Cell volume	2039.39 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0168
Residual factor for significantly intense reflections	0.0161
Weighted residual factors for significantly intense reflections	0.0418
Weighted residual factors for all reflections included in the refinement	0.0423
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
262663 (current)	2021-03-05	cif/ Updating files of 7242201 Original log message: Adding full bibliography for 7242201.cif.	7242201.cif
261298	2021-01-29	cif/ Adding structures of 7242201 via cif-deposit CGI script.	7242201.cif