Crystallography Open Database

Information card for entry 4086980

Preview

Coordinates	4086980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H37 B F3 N7 O4 S
Calculated formula	C46 H37 B F3 N7 O4 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.[O](=CN(C)C)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Synthesis, Characterization, and Reactivity Studies of Subphthalocyanine Boron Triflate
Authors of publication	Wang, Zikuan; Fu, Xuefeng
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	2
Pages of publication	285
a	14.656 ± 0.003 Å
b	9.9791 ± 0.0015 Å
c	15.223 ± 0.003 Å
α	90°
β	109.024 ± 0.002°
γ	90°
Cell volume	2104.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191285 (current)	2017-02-04	cif/ Adding structures of 4086976, 4086977, 4086978, 4086979, 4086980, 4086981 via cif-deposit CGI script.	4086980.cif