Crystallography Open Database

Information card for entry 4327829

Preview

Coordinates	4327829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H53 N2 O2 P2 Re
Calculated formula	C58 H53 N2 O2 P2 Re
SMILES	[Re]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2cccc2=C(c2n1ccc2)c1ccccc1)(C#[O])C#[O].C(CCC)C
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	20.5988 ± 0.0004 Å
b	12.3217 ± 0.0002 Å
c	20.7201 ± 0.0015 Å
α	90°
β	115.665 ± 0.008°
γ	90°
Cell volume	4740.2 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.0836
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.1985
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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.	4327829.cif
76751	2013-03-21	cif/ Adding structures of 4327829 via cif-deposit CGI script.	4327829.cif