Crystallography Open Database

Information card for entry 7043689

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Structure parameters

Formula	C29 H53 F3 O12 P3 Re S
Calculated formula	C29 H53 F3 O12 P3 Re S
SMILES	[Re]12345([cH]6[cH]1[cH]2[c]13[c]4(cccc1)[cH]56)([P](OCC)(OCC)OCC)([P](OCC)(OCC)OCC)[P](OCC)(OCC)OCC.C(F)(F)(F)S(=O)(=O)[O-]
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	10.4629 ± 0.0003 Å
b	12.2103 ± 0.0003 Å
c	15.7908 ± 0.0004 Å
α	97.165 ± 0.002°
β	102.359 ± 0.002°
γ	94.246 ± 0.002°
Cell volume	1944.63 ± 0.09 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	7043689.cif
198800	2017-07-19	cif/ Adding structures of 7043687, 7043688, 7043689, 7043690, 7043691, 7043692, 7043693, 7043694, 7043695, 7043696 via cif-deposit CGI script.	7043689.cif