Crystallography Open Database

Information card for entry 7027351

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Structure parameters

Formula	C9 H12 B N6 Na O
Calculated formula	C9 H12 B N6 Na O
SMILES	c1ccnn1[BH](n1nccc1)n1nccc1.O.[Na+]
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	8.508 ± 0.002 Å
b	20.73 ± 0.003 Å
c	7.062 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1245.5 ± 0.4 Å³
Cell temperature	293.2 K
Ambient diffraction temperature	293.2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0432
Goodness-of-fit parameter for significantly intense reflections	1.618
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7027351.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027351.cif
95302	2014-01-28	cif/ Adding structures of 7027350, 7027351 via cif-deposit CGI script.	7027351.cif