Crystallography Open Database

Information card for entry 4100937

Preview

Coordinates	4100937.cif

Structure parameters

Formula	C77 H75 B F21 N3 Ti
Calculated formula	C77 H75 B F21 N3 Ti
SMILES	[Ti]1234([F]c5ccccc5)([N](=[C]2([CH]3[C]4(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Authors of publication	Hiremath, Rupa; Swift, Jennifer A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	20.051 ± 0.013 Å
b	18.123 ± 0.011 Å
c	20.631 ± 0.011 Å
α	90°
β	92.453 ± 0.019°
γ	90°
Cell volume	7490 ± 8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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

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