Crystallography Open Database

Information card for entry 4350355

Preview

Coordinates	4350355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 Cl3 N5 O3 Re
Calculated formula	C16 H21 Cl3 N5 O3 Re
SMILES	[Re]1(C#[O])(C#[O])(C#[O])([n]2n(c(cc2C)C)C(=[NH]1)C)[n]1[nH]c(cc1C)C.[Cl-].C(Cl)Cl
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	31.835 ± 0.008 Å
b	10.994 ± 0.003 Å
c	14.058 ± 0.004 Å
α	90°
β	110.459 ± 0.005°
γ	90°
Cell volume	4610 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4350355.cif