Crystallography Open Database

Information card for entry 7043690

Preview

Structure parameters

Common name	[Tc(Me5Ph)(PhBr)]Cl
Formula	C17 H21 Br Cl Tc
Calculated formula	C17 H21 Br Cl Tc
SMILES	[Tc]123456789%10([cH]%11[c]1([cH]2[cH]3[cH]9[cH]5%11)Br)[cH]1[c]7([c]%10([c]6([c]4([c]81C)C)C)C)C.[Cl-]
Title of publication	Structure and Reactivities of Rhenium and Technetium bis-Arene Sandwich Complexes [M(η6-arene)2]+
Authors of publication	Alberto, Roger; Meola, Giuseppe; Braband, Henrik; Jordi, Sara; Fox, Thomas; Blacque, Oliver; Spingler, Bernhard
Journal of publication	Dalton Trans.
Year of publication	2017
a	7.0418 ± 0.0004 Å
b	9.2033 ± 0.0005 Å
c	12.4028 ± 0.0007 Å
α	87.599 ± 0.005°
β	86.191 ± 0.005°
γ	85.98 ± 0.004°
Cell volume	799.49 ± 0.08 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7043690.cif
198800	2017-07-19	cif/ Adding structures of 7043687, 7043688, 7043689, 7043690, 7043691, 7043692, 7043693, 7043694, 7043695, 7043696 via cif-deposit CGI script.	7043690.cif