Crystallography Open Database

Information card for entry 1572788

Preview

Coordinates	1572788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Ti
Calculated formula	C21 H17 Ti
SMILES	[cH]12[c]34[c]5(cccc3)[Ti]36789%10%11%1214([CH]1=[CH]3[CH]6=[CH]7[CH]8=[CH]%12[CH]%11=[CH]%101)[c]12[c]59cccc1
Title of publication	(η<sup>8</sup>-Cyclooctatetraene)(η<sup>5</sup>-fluorenyl)titanium: a processable molecular spin qubit with optimized control of the molecule-substrate interface.
Authors of publication	Wisbeck, Sarita; Sorrentino, Andrea Luigi; Santana, Francielli S.; de Camargo, Luana C.; Ribeiro, Ronny R.; Salvadori, Enrico; Chiesa, Mario; Giaconi, Niccolò; Caneschi, Andrea; Mannini, Matteo; Poggini, Lorenzo; Briganti, Matteo; Serrano, Giulia; Soares, Jaísa F; Sessoli, Roberta
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	35
Pages of publication	14390 - 14398
a	8.5539 ± 0.0005 Å
b	15.9444 ± 0.001 Å
c	11.4097 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1556.13 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
295047 (current)	2024-10-04	cif/ Adding structures of 1572788, 1572789 via cif-deposit CGI script.	1572788.cif