Crystallography Open Database

Information card for entry 4060465

Preview

Coordinates	4060465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H63 B F20 N2 Ti
Calculated formula	C63 H63 B F20 N2 Ti
SMILES	[Ti]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(CC(C)(C)C)CC(C)(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)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	21.529 ± 0.003 Å
b	22.213 ± 0.003 Å
c	25.426 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	12159 ± 3 Å³
Cell temperature	118 ± 2 K
Ambient diffraction temperature	118 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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