Crystallography Open Database

Information card for entry 7027409

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Structure parameters

Chemical name	[methyltris(3-methylpyrazol-1-yl)boratothallium(I)]
Formula	C13 H18 B N6 Tl
Calculated formula	C13 H18 B N6 Tl
SMILES	[Tl]12[n]3n([B](n4[n]1c(cc4)C)(n1[n]2c(cc1)C)C)ccc3C
Title of publication	A new route to tris(pyrazolyl)borate ligands and new structural variations in TlTp complexes †
Authors of publication	Janiak, Christoph; Braun, Lothar; Girgsdies, Frank
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	17
Pages of publication	3133
a	8.1756 ± 0.0001 Å
b	14.1921 ± 0.0001 Å
c	13.9746 ± 0.0001 Å
α	90°
β	96.771 ± 0.001°
γ	90°
Cell volume	1610.15 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0502
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	7027409.cif
179980	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/74.	7027409.cif
95351	2014-01-28	cif/ Adding structures of 7027408, 7027409, 7027410 via cif-deposit CGI script.	7027409.cif