Crystallography Open Database

Information card for entry 4329633

Preview

Coordinates	4329633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 B F4 N5 O3 Re
Calculated formula	C21 H25 B F4 N5 O3 Re
SMILES	[Re]1([n]2c(cccc2c2[n]1c(ccc2)C)C)([NH]=C(N1CCNCC1)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	12.401 ± 0.002 Å
b	14.221 ± 0.003 Å
c	13.63 ± 0.002 Å
α	90°
β	100.75 ± 0.009°
γ	90°
Cell volume	2361.5 ± 0.7 Å³
Cell temperature	95 ± 0.5 K
Ambient diffraction temperature	95 ± 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	0.0497
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179399 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/96.	4329633.cif
78690	2013-04-02	cif/ Adding structures of 4329633 via cif-deposit CGI script.	4329633.cif