Crystallography Open Database

Information card for entry 4501236

Preview

Coordinates	4501236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 Cl2 N O3 Ru
Calculated formula	C19 H25 Cl2 N O3 Ru
SMILES	[Ru]12345(Cl)(Cl)([NH2]c6ccc(cc6)/C=C/C(=O)O)[c]6(C)[cH]1[cH]2[c]3([cH]4[cH]56)C(C)C.O
Title of publication	Hydrogen Bond Optimization via Molecular Design for the Fabrication of Crystalline Organometallic Wheel-and-Axle Compounds Based on Half-Sandwich Ru(II) Units
Authors of publication	Bacchi, Alessia; Cantoni, Giulia; Granelli, Matteo; Mazza, Simona; Pelagatti, Paolo; Rispoli, Gabriele
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	11
Pages of publication	5039
a	9.967 ± 0.004 Å
b	21.173 ± 0.009 Å
c	43.9 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	9264 ± 7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F 2 d d
Hall space group symbol	F -2d 2
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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
179543 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/12.	4501236.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501236.cif
34824	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501235, 4501236, 4501237, 4501238, 4501239, 4501240, 4501241 via cif-deposit CGI script.	4501236.cif