Crystallography Open Database

Information card for entry 7703759

Preview

Coordinates	7703759.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	mly135
Formula	C32 H31 B F4 N2 O2
Calculated formula	C31 H30 B F4 N3 O2
SMILES	O(c1c2c3c4c([n+](c2ccc1)CCc1ncccc1)cccc4n(c1c3c(OC)ccc1)CCC)C.[B](F)(F)(F)[F-]
Title of publication	Tunable carbocation-based redox active ambiphilic ligands: synthesis, coordination and characterization.
Authors of publication	Mei, Liangyong; Veleta, José M; Bloch, Jan; Goodman, Hannah J.; Pierce-Navarro, Dominic; Villalobos, Alejandro; Gianetti, Thomas L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	45
Pages of publication	16095 - 16105
a	10.823 ± 0.003 Å
b	21.139 ± 0.005 Å
c	12.359 ± 0.003 Å
α	90°
β	110.983 ± 0.012°
γ	90°
Cell volume	2640.1 ± 1.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
260794 (current)	2021-01-07	cif/ Updating files of 7703758, 7703759, 7703760, 7703761, 7703762, 7703763, 7703764 Original log message: Adding full bibliography for 7703758--7703764.cif.	7703759.cif
249430	2020-03-17	cif/ Adding structures of 7703758, 7703759, 7703760, 7703761, 7703762, 7703763, 7703764 via cif-deposit CGI script.	7703759.cif