Crystallography Open Database

Information card for entry 7720301

7720300 << 7720301 >> 7720302

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Coordinates	7720301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H34 D3 Ti
Calculated formula	C37 H34 D3 Ti
Title of publication	Expanding the Reactivity of Rosenthal's Reagent to Cyclopropenes and Allenes
Authors of publication	Eilers, Marcel; Geik, Dennis; Schmidtmann, Marc; Doye, Sven; Beckhaus, Ruediger
Journal of publication	Dalton Transactions
Year of publication	2026
a	11.2225 ± 0.0004 Å
b	16.2455 ± 0.0006 Å
c	15.1819 ± 0.0005 Å
α	90°
β	95.0952 ± 0.0012°
γ	90°
Cell volume	2756.95 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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