Crystallography Open Database

Information card for entry 4060474

Preview

Coordinates	4060474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H39 F3 N2 O3 S Ti
Calculated formula	C30 H39 F3 N2 O3 S Ti
SMILES	[Ti]123([N](=C(C=C(N1c1c(cccc1C3(C)C)C(C)C)C)C)c1c(cccc1C2(C)C)C(C)C)OS(=O)(=O)C(F)(F)F
Authors of publication	Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer
Journal of publication	Organometallics
Year of publication	2005
a	9.257 ± 0.0005 Å
b	17.9054 ± 0.0009 Å
c	18.097 ± 0.0009 Å
α	90°
β	91.72 ± 0.001°
γ	90°
Cell volume	2998.2 ± 0.3 Å³
Cell temperature	136 ± 2 K
Ambient diffraction temperature	136 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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