Crystallography Open Database

Information card for entry 7027410

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Structure parameters

Chemical name	[hydrotris(3,5-dimethylpyrazol-1-yl)boratothallium(I)]
Formula	C15 H22 B N6 Tl
Calculated formula	C15 H22 B N6 Tl
SMILES	[Tl]12[n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C
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	30.6275 ± 0.0005 Å
b	8.6168 ± 0.0001 Å
c	15.6585 ± 0.0002 Å
α	90°
β	119.812 ± 0.001°
γ	90°
Cell volume	3585.57 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	7027410.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.	7027410.cif
95351	2014-01-28	cif/ Adding structures of 7027408, 7027409, 7027410 via cif-deposit CGI script.	7027410.cif