Crystallography Open Database

Information card for entry 4324158

Preview

Coordinates	4324158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 Cl7 N5 O5 Ru
Calculated formula	C30 H22 Cl7 N5 O5 Ru
SMILES	[Ru]123(Cl)([n]4ccc5ccccc5c4C(=O)N1c1c(N2C(=O)c2[n]3ccc3c2cccc3)cc(OC)c(c1)OC)N=O.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Dye-Tethered Ruthenium Nitrosyls Containing Planar Dicarboxamide Tetradentate N4 Ligands: Effects of In-Plane Ligand Twist on NO Photolability
Authors of publication	Nicole L. Fry; Brandon J. Heilman; Pradip K. Mascharak
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	317 - 324
a	12.2656 ± 0.0011 Å
b	16.9131 ± 0.0015 Å
c	20.0497 ± 0.0013 Å
α	90°
β	127.317 ± 0.004°
γ	90°
Cell volume	3307.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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 all reflections	0.0559
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179344 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/41.	4324158.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324158.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4324158.cif
24449	2011-08-23	../uploads/cif-deposit/cod/cif Adding structures of 4324158 via cif-deposit CGI script.	4324158.cif