Crystallography Open Database

Information card for entry 4328504

Preview

Coordinates	4328504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H94 Cl6 N6 Se3
Calculated formula	C86 H94 Cl6 N6 Se3
SMILES	C1(=[N](c2c(cccc2C(C)C)C(C)C)[Se]2(Cl)[n]3c1cccc3C(=[N]2c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1ccccc1.Cl[Se](Cl)(Cl)Cl.C1(=[N](c2c(cccc2C(C)C)C(C)C)[Se]2(Cl)[n]3c1cccc3C(=[N]2c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1ccccc1
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	12.7211 ± 0.0012 Å
b	20.3795 ± 0.0019 Å
c	17.9128 ± 0.0017 Å
α	90°
β	95.894 ± 0.002°
γ	90°
Cell volume	4619.3 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1305
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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.	4328504.cif
77482	2013-03-28	cif/ Adding structures of 4328504 via cif-deposit CGI script.	4328504.cif