Crystallography Open Database

Information card for entry 7127380

Preview

Coordinates	7127380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 Br2 N3 Zn
Calculated formula	C17 H23 Br2 N3 Zn
SMILES	Br[Zn]1(Br)[n]2c(C)cccc2c2[n]1n(c(c2)C(C)(C)C)CCC=C
Title of publication	Mobility of Lewis acids within the secondary coordination sphere: toward a model for cooperative substrate binding.
Authors of publication	Kiernicki, John J.; Norwine, Emily E.; Lovasz, Myles A.; Zeller, Matthias; Szymczak, Nathaniel K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	86
Pages of publication	13105 - 13108
a	17.2348 ± 0.0011 Å
b	11.4411 ± 0.0008 Å
c	20.0805 ± 0.0014 Å
α	90°
β	92.729 ± 0.003°
γ	90°
Cell volume	3955.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0739
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
260597 (current)	2021-01-07	cif/ Updating files of 7127369, 7127370, 7127371, 7127372, 7127373, 7127374, 7127375, 7127376, 7127377, 7127378, 7127379, 7127380, 7127381 Original log message: Adding full bibliography for 7127369--7127381.cif.	7127380.cif
257190	2020-10-06	cif/ Adding structures of 7127369, 7127370, 7127371, 7127372, 7127373, 7127374, 7127375, 7127376, 7127377, 7127378, 7127379, 7127380, 7127381 via cif-deposit CGI script.	7127380.cif