Crystallography Open Database

Information card for entry 7029959

Preview

Coordinates	7029959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H29 Cl2 N5 Ni O
Calculated formula	C46 H29 Cl2 N5 Ni O
SMILES	c12=C(c3c(c4c5C(=c6ccc7C(=c8ccc9=C(c(cc1)[n]2[Ni](n89)([n]67)n35)c1ccccc1)c1ccccc1)c1ccccc1C4=O)N)c1ccccc1.C(Cl)Cl
Title of publication	New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties.
Authors of publication	Lachaud, Fabien; Jeandon, Christophe; Monari, Antonio; Assfeld, Xavier; Beley, Marc; Ruppert, Romain; Gros, Philippe C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	41
Pages of publication	12865 - 12871
a	22.2844 ± 0.0006 Å
b	9.7964 ± 0.0003 Å
c	17.6695 ± 0.0005 Å
α	90°
β	109.533 ± 0.001°
γ	90°
Cell volume	3635.38 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0676
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
180005 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/99.	7029959.cif
111043	2014-04-20	cif/ Adding structures of 7029959 via cif-deposit CGI script.	7029959.cif