Crystallography Open Database

Information card for entry 4070612

Preview

Coordinates	4070612.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	sodium 7-azaindol-7-ylboranate dioxane solvate
Formula	C9 H12 B N2 Na O
Calculated formula	C9 H12 B N2 Na O
SMILES	[Na+].O1CCOCC1.n1([BH3])cccc2ccnc12
Title of publication	7-Azaindol-7-ylborate: A Novel Bidentate N^BH3Chelating Ligand
Authors of publication	Wagler, Jörg; Hill, Anthony F.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	10
Pages of publication	2350
a	5.1979 ± 0.0002 Å
b	19.9137 ± 0.001 Å
c	9.6023 ± 0.0005 Å
α	90°
β	99.177 ± 0.003°
γ	90°
Cell volume	981.21 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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.	4070612.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070612.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070612.cif
42590	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070612 via cif-deposit CGI script.	4070612.cif