Crystallography Open Database

Information card for entry 4329630

Preview

Coordinates	4329630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 B F4 N4 O3 Re
Calculated formula	C22 H26 B F4 N4 O3 Re
SMILES	[Re]1([n]2c(cccc2c2[n]1c(ccc2)C)C)([NH]=C(N1CCCCC1)C)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
Title of publication	New Monodentate Amidine Superbasic Ligands with a Single Configuration in fac-[Re(CO)3(5,5'- or 6,6'-Me2bipyridine)(amidine)]BF4 Complexes
Authors of publication	Pramuditha Abhayawardhana; Patricia A. Marzilli; Theshini Perera; Frank R. Fronczek; Luigi G. Marzilli
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7271 - 7283
a	8.9242 ± 0.0005 Å
b	21.862 ± 0.002 Å
c	12.3282 ± 0.001 Å
α	90°
β	95.358 ± 0.004°
γ	90°
Cell volume	2394.7 ± 0.3 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4329630.cif
78687	2013-04-02	cif/ Adding structures of 4329630 via cif-deposit CGI script.	4329630.cif