Crystallography Open Database

Information card for entry 7158059

Preview

Coordinates	7158059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H18 B F10 N3
Calculated formula	C31 H18 B F10 N3
SMILES	Fc1c(F)c(F)c(F)c([B](n2c3c(cccc3)c3ccccc23)([n]2ccc(N(C)C)cc2)c2c(F)c(F)c(F)c(F)c2F)c1F
Title of publication	The synthesis, properties, and reactivity of Lewis acidic aminoboranes.
Authors of publication	Bentley, Jordan N.; Simoes, Selvyn A.; Pradhan, Ekadashi; Zeng, Tao; Caputo, Christopher B.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	21
Pages of publication	4796 - 4802
a	30.583 ± 0.01 Å
b	14.745 ± 0.005 Å
c	17.429 ± 0.006 Å
α	90°
β	122.794 ± 0.012°
γ	90°
Cell volume	6607 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7158059.cif
266177	2021-06-05	cif/ Updating files of 7158056, 7158057, 7158058, 7158059, 7158060 Original log message: Adding full bibliography for 7158056--7158060.cif.	7158059.cif
265034	2021-05-07	cif/ Adding structures of 7158056, 7158057, 7158058, 7158059, 7158060 via cif-deposit CGI script.	7158059.cif