Crystallography Open Database

Information card for entry 1504352

Preview

Coordinates	1504352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H6 Cl N6 O3 Re
Calculated formula	C19 H6 Cl N6 O3 Re
SMILES	[Re]1(Cl)([n]2c3c4[n]1cccc4c1nc(c(nc1c3ccc2)C#N)C#N)(C#[O])(C#[O])C#[O]
Title of publication	Electroluminescence from Singlet Excited-State of the Exciplex between (2,3-Dicarbonitrilopyrazino[2,3-f][1,10]phenanthroline)Re(CO)3Cl and CBP
Authors of publication	Si, Z.; Li, J.; Li, B.; Hong, Z.; Liu, S.; Li, W.
Journal of publication	Journal of Physical Chemistry C
Year of publication	2008
Journal volume	112
Journal issue	10
Pages of publication	3920
a	9.841 ± 0.0006 Å
b	14.0813 ± 0.0008 Å
c	14.0276 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1943.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0563
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504352.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504352.cif
41977	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504352 via cif-deposit CGI script.	1504352.cif