Crystallography Open Database

Information card for entry 1507041

Preview

Coordinates	1507041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 F3 N O3 Sn
Calculated formula	C17 H24 F3 N O3 Sn
SMILES	[Sn](OC(=O)C(F)(F)F)(c1ccc(cc1)C#N)(CCCC)(CCCC)[OH2]
Title of publication	Microwave-assisted preparation of aryltetrazoleboronate esters.
Authors of publication	Schulz, Mark J.; Coats, Steven J.; Hlasta, Dennis J.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	19
Pages of publication	3265 - 3268
a	11.5732 ± 0.0007 Å
b	13.1817 ± 0.0008 Å
c	13.4093 ± 0.0008 Å
α	90°
β	94.826 ± 0.001°
γ	90°
Cell volume	2038.4 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.0316
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507041.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507041.cif
51635	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507041 via cif-deposit CGI script.	1507041.cif