Crystallography Open Database

Information card for entry 4335770

Preview

Coordinates	4335770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H27 Cl N4 O2 Ru
Calculated formula	C46 H27 Cl N4 O2 Ru
SMILES	c12n3c4ccc3c(c1cc1C(=c3ccc5=C(c6ccc(=C4c4ccccc4)[n]6[Ru]([n]21)(n35)(C#[O])(C#[O])Cl)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis and Isomerization of N-Fused Tetraphenylporphyrin Ruthenium(II) Complexes
Authors of publication	Motoki Toganoh; Hideaki Matsuo; Ayumi Sato; Yuya Hirashima; Hiroyuki Furuta
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	9613 - 9619
a	14.818 ± 0.008 Å
b	12.632 ± 0.006 Å
c	20.895 ± 0.011 Å
α	90°
β	103.401 ± 0.006°
γ	90°
Cell volume	3805 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.1167
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1778
Weighted residual factors for all reflections included in the refinement	0.2115
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.710747 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179460 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/57.	4335770.cif
101722	2014-02-18	cif/ Adding structures of 4335770 via cif-deposit CGI script.	4335770.cif