Crystallography Open Database

Information card for entry 4328505

Preview

Coordinates	4328505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H49 Cl8 N3 S
Calculated formula	C45 H49 Cl8 N3 S
SMILES	S12[N+](=C(c3n=1c(ccc3)C(=[N+]2c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1)c1c(C(C)C)cccc1C(C)C.ClC(Cl)Cl.ClC(Cl)Cl.[Cl-].[Cl-]
Title of publication	Reactions of Diiminopyridine Ligands with Chalcogen Halides
Authors of publication	Caleb D. Martin; Paul J. Ragogna
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2947 - 2953
a	12.5843 ± 0.0019 Å
b	13.324 ± 0.002 Å
c	16.054 ± 0.002 Å
α	71.556 ± 0.003°
β	72.774 ± 0.003°
γ	80.973 ± 0.004°
Cell volume	2433.1 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1635
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.1777
Weighted residual factors for all reflections included in the refinement	0.2031
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179388 (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 4/32/85.	4328505.cif
77483	2013-03-28	cif/ Adding structures of 4328505 via cif-deposit CGI script.	4328505.cif