Crystallography Open Database

Information card for entry 4350351

Preview

Coordinates	4350351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 Br N3 O3 Re
Calculated formula	C10 H11 Br N3 O3 Re
SMILES	[Re](Br)([n]1[nH]c(cc1C)C)([N]#CC)(C#[O])(C#[O])C#[O]
Title of publication	Rhenium-mediated coupling of acetonitrile and pyrazoles. New molecular clefts for anion binding.
Authors of publication	Arroyo, Marta; Miguel, Daniel; Villafañe, Fernando; Nieto, Sonia; Pérez, Julio; Riera, Lucía
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	17
Pages of publication	7018 - 7026
a	7.829 ± 0.002 Å
b	8.585 ± 0.003 Å
c	12.186 ± 0.005 Å
α	99.709 ± 0.007°
β	107.179 ± 0.008°
γ	108.596 ± 0.005°
Cell volume	709.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
239853 (current)	2019-11-25	cif/ Adding structures of 4350350, 4350351, 4350352, 4350353, 4350354, 4350355 via cif-deposit CGI script.	4350351.cif