Crystallography Open Database

Information card for entry 4001082

Preview

Coordinates	4001082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 Br N5 O4 Re
Calculated formula	C25 H19 Br N5 O4 Re
SMILES	Br[Re]1(C#[O])(C#[O])(C#[O])[n]2c3c(ccc2)c2c(c4ccc[n]1c34)[nH]c(c1ccccc1)n2.C(=O)N(C)C
Title of publication	Imidazo[4,5-f]-1,10-phenanthrolines: Versatile Ligands for the Design of Metallomesogens
Authors of publication	Cardinaels, Thomas; Ramaekers, Jan; Nockemann, Peter; Driesen, Kris; Van Hecke, Kristof; Van Meervelt, Luc; Lei, Shengbin; De Feyter, Steven; Guillon, Daniel; Donnio, Bertrand; Binnemans, Koen
Journal of publication	Chemistry of Materials
Year of publication	2008
Journal volume	20
Journal issue	4
Pages of publication	1278
a	8.89 ± 0.006 Å
b	10.729 ± 0.007 Å
c	13.263 ± 0.008 Å
α	81.23 ± 0.04°
β	71.34 ± 0.04°
γ	80.52 ± 0.04°
Cell volume	1175.4 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1803
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001082.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001082.cif
41835	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4001082 via cif-deposit CGI script.	4001082.cif