Crystallography Open Database

Information card for entry 4070571

Preview

Coordinates	4070571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 Cl N2 O3 P2 Re
Calculated formula	C21 H28 Cl N2 O3 P2 Re
SMILES	[Re]1(Cl)([P@@](c2nc3ccccc3nc2[P@]1(C)C(C)(C)C)(C)C(C)(C)C)(C#[O])(C#[O])C#[O]
Title of publication	Structures and Redox Properties of Metal Complexes of the Electron-Deficient Diphosphine Chelate LigandR,R-QuinoxP
Authors of publication	Das, Atanu Kumar; Bulak, Ece; Sarkar, Biprajit; Lissner, Falk; Schleid, Thomas; Niemeyer, Mark; Fiedler, Jan; Kaim, Wolfgang
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	2
Pages of publication	218
a	22.692 ± 0.004 Å
b	11.993 ± 0.002 Å
c	10.439 ± 0.0015 Å
α	90°
β	104.375 ± 0.012°
γ	90°
Cell volume	2752 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
178594 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/05.	4070571.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070571.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070571.cif
42567	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070571 via cif-deposit CGI script.	4070571.cif