Crystallography Open Database

Information card for entry 4311189

Preview

Coordinates	4311189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H42 Cl2 N8 O4 Ru
Calculated formula	C47 H42 Cl2 N8 O4 Ru
SMILES	[Ru]123([n]4ccc5c6ccccc6nc6c7nccc8c9ccccc9[n]1c(c4c56)c78)([n]1ccccc1c1cccc[n]21)[n]1ccccc1c1cccc[n]31.OC.OC.OC.O.[Cl-].[Cl-]
Title of publication	From Eilatin to Isoeilatin: A Skeletal Rearrangement Strongly Influences π-Stacking of Ru(II) Complex
Authors of publication	Sheba D. Bergman; Dvora Reshef; Limor Frish; Yoram Cohen; Israel Goldberg; Moshe Kol
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	3792 - 3794
a	18.915 ± 0.0012 Å
b	14.685 ± 0.0016 Å
c	16.138 ± 0.0019 Å
α	90°
β	113.485 ± 0.004°
γ	90°
Cell volume	4111.3 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1194
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179150 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/11.	4311189.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311189.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311189.cif
2681	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311189 via cif-deposit CGI script.	4311189.cif