Crystallography Open Database

Information card for entry 4071731

Preview

Coordinates	4071731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H47 N P2 Ru
Calculated formula	C41 H47 N P2 Ru
SMILES	[Ru]1234([P](C5CCCCC5)C5CCCCC5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([cH]5[cH]1[cH]2[c]13cccc[c]451)CC#N
Title of publication	Ruthenated Acetonitrile: Unusual Brønsted Acidity of a Polar “Aprotic” Solvent
Authors of publication	Derrah, Eric J.; Giesbrecht, Karina E.; McDonald, Robert; Rosenberg, Lisa
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	19
Pages of publication	5025
a	12.3804 ± 0.0009 Å
b	15.0022 ± 0.0011 Å
c	18.9812 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3525.4 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
178606 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/17.	4071731.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071731.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071731.cif
44003	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071731 via cif-deposit CGI script.	4071731.cif