Crystallography Open Database

Information card for entry 4327830

Preview

Coordinates	4327830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H44 Cl3 N2 O3 P2 Re
Calculated formula	C55 H44 Cl3 N2 O3 P2 Re
SMILES	[Re]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2cccc2=C(c2ccc(OC)cc2)c2n1ccc2)(C#[O])C#[O].C(Cl)(Cl)Cl
Title of publication	Luminescent Rhenium(I)-Dipyrrinato Complexes
Authors of publication	Tracey M. McLean; Janice L. Moody; Mark R. Waterland; Shane G. Telfer
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	446 - 455
a	19.4332 ± 0.0004 Å
b	12.2647 ± 0.0002 Å
c	21.4332 ± 0.0015 Å
α	90°
β	108.448 ± 0.008°
γ	90°
Cell volume	4845.9 ± 0.4 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	7
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	0.0396
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
179381 (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 4/32/78.	4327830.cif
76752	2013-03-21	cif/ Adding structures of 4327830 via cif-deposit CGI script.	4327830.cif