Crystallography Open Database

Information card for entry 4329631

Preview

Coordinates	4329631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 B0.97 Br0.03 F3.89 N4 O3 Re
Calculated formula	C23 H28 B0.9727 Br0.0273 F3.8908 N4 O3 Re
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	11.404 ± 0.001 Å
b	17.724 ± 0.002 Å
c	12.3056 ± 0.0011 Å
α	90°
β	98.914 ± 0.005°
γ	90°
Cell volume	2457.2 ± 0.4 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	8
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	0.0473
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4329631.cif
78688	2013-04-02	cif/ Adding structures of 4329631 via cif-deposit CGI script.	4329631.cif