Crystallography Open Database

Information card for entry 4339589

Preview

Coordinates	4339589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N5 O3 Re
Calculated formula	C27 H22 N5 O3 Re
SMILES	[Re]1([n]2ccc(cc2c2[n]1ccc(c2)C)C)(C#[O])(C#[O])(C#[O])C#Cc1c(N)c(n2nccc2)cc(c1)C
Title of publication	A thallium mediated route to sigma-arylalkynyl complexes of bipyridyltricarbonylrhenium(I).
Authors of publication	Liddle, Brendan J.; Lindeman, Sergey V.; Reger, Daniel L.; Gardinier, James R.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	21
Pages of publication	8484 - 8486
a	16.4742 ± 0.0004 Å
b	14.2705 ± 0.0003 Å
c	21.3045 ± 0.0005 Å
α	90°
β	91.849 ± 0.001°
γ	90°
Cell volume	5006 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
179498 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/95.	4339589.cif
117405	2014-06-14	cif/ Adding structures of 4339585, 4339586, 4339587, 4339588, 4339589, 4339590 via cif-deposit CGI script.	4339589.cif