Crystallography Open Database

Information card for entry 7126523

Preview

Coordinates	7126523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H70 B Br Li N2 O6
Calculated formula	C48 H70 B Br Li N2 O6
SMILES	BrB1N(c2c(cccc2C(C)C)C(C)C)C2=C(N1c1c(cccc1C(C)C)C(C)C)c1c3c(ccc1)cccc23.[O]1(CC[O](C)[Li]231([O](C)CC[O]2C)[O](C)CC[O]3C)C
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	12.9156 ± 0.0007 Å
b	19.1434 ± 0.0011 Å
c	19.379 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4791.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	0.746
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.	7126523.cif
252002	2020-05-13	cif/ Adding structures of 7126523, 7126524, 7126525, 7126526, 7126527 via cif-deposit CGI script.	7126523.cif