Crystallography Open Database

Information card for entry 4327832

Preview

Coordinates	4327832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H50 N3 O2 P2 Re
Calculated formula	C65 H50 N3 O2 P2 Re
SMILES	C(#[O])[Re]1(C#[O])([n]2cccc2=C(c2cccn12)c1ccc(cc1)N(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
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	11.9337 ± 0.0002 Å
b	12.8775 ± 0.0002 Å
c	17.2623 ± 0.0012 Å
α	97.802 ± 0.007°
β	90.789 ± 0.006°
γ	98.19 ± 0.007°
Cell volume	2600 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0715
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	4327832.cif
76754	2013-03-21	cif/ Adding structures of 4327832 via cif-deposit CGI script.	4327832.cif