Crystallography Open Database

Information card for entry 4001080

Preview

Coordinates	4001080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H50 N4 O2
Calculated formula	C37 H50 N4 O2
SMILES	CCCCCCCCCCCCCCCCOc1ccc(cc1)c1nc2c([nH]1)c1cccnc1c1c2cccn1.CCO
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	9.976 ± 0.0013 Å
b	11.281 ± 0.0013 Å
c	15.387 ± 0.002 Å
α	70.76 ± 0.008°
β	81.138 ± 0.008°
γ	84.7 ± 0.009°
Cell volume	1613.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1271
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.196
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4001080.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001080.cif
41833	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4001080 via cif-deposit CGI script.	4001080.cif