Crystallography Open Database

Information card for entry 4100939

Preview

Coordinates	4100939.cif

Structure parameters

Formula	C85 H80 B F20 N3 Ti
Calculated formula	C85 H80 B F20 N3 Ti
SMILES	[Ti]134([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)N([C]3(=C4c1ccccc1)c1ccccc1)c1c(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	12.8349 ± 0.0008 Å
b	16.5869 ± 0.0009 Å
c	18.4167 ± 0.001 Å
α	93.494 ± 0.002°
β	101.466 ± 0.002°
γ	97.616 ± 0.002°
Cell volume	3793.2 ± 0.4 Å³
Cell temperature	126 ± 2 K
Ambient diffraction temperature	126 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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