Crystallography Open Database

Information card for entry 4084120

Preview

Coordinates	4084120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N3 O3 Re
Calculated formula	C13 H14 N3 O3 Re
SMILES	[Re]1234(C#[O])(C#[O])(C#[O])[c]5([cH]4[cH]3[cH]2[cH]15)N=C1N(CCN1C)C
Title of publication	Guanidine-Functionalized Rhenium Cyclopentadienyl Carbonyl Complexes: Synthesis and Cooperative Activation of H‒H and O‒H Bonds
Authors of publication	Teets, Thomas S.; Labinger, Jay A.; Bercaw, John E.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	15
Pages of publication	4107
a	9.8852 ± 0.0005 Å
b	14.8057 ± 0.0007 Å
c	9.5666 ± 0.0005 Å
α	90°
β	104.348 ± 0.002°
γ	90°
Cell volume	1356.47 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0278
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0437
Weighted residual factors for all reflections included in the refinement	0.0462
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178730 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/41.	4084120.cif
123083	2014-09-06	cif/ Updating files of 4084120, 4084121, 4084122, 4084123, 4084124 Original log message: Adding full bibliography for 4084120--4084124.cif.	4084120.cif
120956	2014-07-31	cif/ Adding structures of 4084120, 4084121, 4084122, 4084123, 4084124 via cif-deposit CGI script.	4084120.cif