Crystallography Open Database

Information card for entry 7126390

Preview

Coordinates	7126390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27.5 H31 B Cl F8 N2 P S2
Calculated formula	C27 H30 B F8 N2 P S2
SMILES	s1c2c(cc1)c1c(c3ccsc3B2c2n(c(c([n+]2C(C)(C)C)C)C)C(C)(C)C)cc(F)c(F)c1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Extended conjugated borenium dimers via late stage functionalization of air-stable borepinium ions.
Authors of publication	Adachi, Yohei; Arai, Fuka; Jäkle, Frieder
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	38
Pages of publication	5119 - 5122
a	15.04 ± 0.006 Å
b	13.437 ± 0.005 Å
c	16.768 ± 0.007 Å
α	90°
β	111.168 ± 0.006°
γ	90°
Cell volume	3160 ± 2 Å³
Cell temperature	123.15 K
Ambient diffraction temperature	123.15 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0961
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.2067
Weighted residual factors for all reflections included in the refinement	0.2323
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252720 (current)	2020-06-05	cif/ Updating files of 7126390 Original log message: Adding full bibliography for 7126390.cif.	7126390.cif
250870	2020-04-17	cif/ Adding structures of 7126390 via cif-deposit CGI script.	7126390.cif