Crystallography Open Database

Information card for entry 4107733

Preview

Coordinates	4107733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H29 N4 O4 Re
Calculated formula	C29 H29 N4 O4 Re
SMILES	[Re]12([n]3ccccc3c3cccc([n]13)c1[n]2ccn1c1c(C)cc(cc1C)C)(C#[O])(C#[O])C#[O].O1CCCC1
Title of publication	Pyridine Ring Opening at Room Temperature at a Rhenium Tricarbonyl Bipyridine Complex
Authors of publication	Miguel A. Huertos; Julio Pérez; Lucía Riera
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5662 - 5663
a	11.65564 ± 0.00013 Å
b	15.77604 ± 0.00014 Å
c	15.8509 ± 0.0002 Å
α	90°
β	114.267 ± 0.001°
γ	90°
Cell volume	2657.12 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.051
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.241
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178823 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/77.	4107733.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107733.cif
55882	2012-05-07	cif/ Adding structures of 4107733 via cif-deposit CGI script.	4107733.cif