Crystallography Open Database

Information card for entry 7126525

Preview

Coordinates	7126525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 B Br Cl6 N4
Calculated formula	C46 H56 B Br Cl6 N4
SMILES	[Br-].N1(B(N(C2=C1c1c3c(ccc1)cccc23)c1c(cccc1C(C)C)C(C)C)[n+]1ccc(N(C)C)cc1)c1c(cccc1C(C)C)C(C)C.ClCCl.ClCCl.ClCCl
Title of publication	Storage and release of two electrons from an electron-rich carbon-carbon bond: boron mediated reversible coupling of DMAP and 9-azajulolidine.
Authors of publication	Cui, Yunshu; Xiang, Libo; Wang, Junyi; Li, Chunlei; Hao, Wei; Ye, Qing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	50
Pages of publication	6794 - 6797
a	11.7554 ± 0.0014 Å
b	13.4782 ± 0.0016 Å
c	16.2117 ± 0.0019 Å
α	80.556 ± 0.004°
β	77.491 ± 0.004°
γ	79.442 ± 0.004°
Cell volume	2444.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
253799 (current)	2020-07-06	cif/ Updating files of 7126523, 7126524, 7126525, 7126526, 7126527 Original log message: Adding full bibliography for 7126523--7126527.cif.	7126525.cif
252002	2020-05-13	cif/ Adding structures of 7126523, 7126524, 7126525, 7126526, 7126527 via cif-deposit CGI script.	7126525.cif