Crystallography Open Database

Information card for entry 4087178

Preview

Coordinates	4087178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H73 B6 Br6 N
Calculated formula	C58 H73 B6 Br6 N
SMILES	Brc1ccc(cc1)C[B]1234[B]567(Cc8ccc(Br)cc8)[B]81([B]12(Cc2ccc(Br)cc2)[B]35(Cc2ccc(Br)cc2)[B]681Cc1ccc(Br)cc1)(Cc1ccc(Br)cc1)[H]47.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Metal-Free Peralkylation of the closo-Hexaborate Anion
Authors of publication	Axtell, Jonathan C.; Kirlikovali, Kent O.; Jung, Dahee; Dziedzic, Rafal M.; Rheingold, Arnold L.; Spokoyny, Alexander M.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	6
Pages of publication	1204
a	18.7455 ± 0.0018 Å
b	15.5711 ± 0.0013 Å
c	20.763 ± 0.0019 Å
α	90°
β	101.865 ± 0.003°
γ	90°
Cell volume	5931 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194872 (current)	2017-04-04	cif/ Updating files of 4087178 Original log message: Adding full bibliography for 4087178.cif.	4087178.cif
194194	2017-03-12	cif/ Adding structures of 4087178 via cif-deposit CGI script.	4087178.cif