Crystallography Open Database

Information card for entry 7027350

Preview

Coordinates	7027350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 B N6 Na O3 S3
Calculated formula	C12 H16 B N6 Na2.5 O5.5 S3
Title of publication	Sodium hydrotris(methimazolyl)borate, a novel soft, tridentate ligand: preparation, structure and comparisons with sodium hydrotris(pyrazolyl)borate †
Authors of publication	Reglinski, John; Garner, Mark; Cassidy, Iain D.; Slavin, Paul A.; Spicer, Mark D.; Armstrong, David R.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	13
Pages of publication	2119
a	9.962 ± 0.002 Å
b	14.79 ± 0.002 Å
c	8.217 ± 0.002 Å
α	83.55 ± 0.01°
β	78.08 ± 0.02°
γ	72.65 ± 0.01°
Cell volume	1129 ± 0.4 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.0914
Goodness-of-fit parameter for significantly intense reflections	1.449
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027350.cif
95302	2014-01-28	cif/ Adding structures of 7027350, 7027351 via cif-deposit CGI script.	7027350.cif