Crystallography Open Database

Information card for entry 2311607

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Structure parameters

Chemical name	{Tris[3-(adamantan-1-yl)-5-isopropylpyrazol-1-yl-κ<i>N</i>^2^]hydroborato}thallium(I)
Formula	C48 H70 B N6 Tl
Calculated formula	C48 H70 B N6 Tl
SMILES	[Tl]12[n]3n(c(cc3C34CC5CC(C3)CC(C4)C5)C(C)C)[BH](n3[n]1c(C14CC5CC(C1)CC(C4)C5)cc3C(C)C)n1[n]2c(C23CC4CC(C2)CC(C3)C4)cc1C(C)C
Title of publication	{Tris[3-(adamantan-1-yl)-5-isopropylpyrazol-1-yl-κN(2)]hydroborato}thallium(I): the scorpionate with the most bulk?
Authors of publication	Fujisawa, Kiyoshi; Takisawa, Hideyuki
Journal of publication	Acta crystallographica. Section C, Crystal structure communications
Year of publication	2013
Journal volume	69
Journal issue	Pt 9
Pages of publication	986 - 989
a	14.6558 ± 0.0017 Å
b	11.6017 ± 0.0013 Å
c	27.148 ± 0.004 Å
α	90°
β	103.662 ± 0.0014°
γ	90°
Cell volume	4485.4 ± 1 Å³
Cell temperature	198 K
Ambient diffraction temperature	198 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 significantly intense reflections	0.0289
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311607.cif
246021	2019-12-26	cif/ Adding structures of 2311607 via cif-deposit CGI script.	2311607.cif