Crystallography Open Database

Information card for entry 7127375

Preview

Coordinates	7127375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H44 B Br2 N5 Zn
Calculated formula	C29 H44 B Br2 N5 Zn
SMILES	Br[Zn]1(Br)[n]2c(C)cccc2c2[n]1n(c(c2)C(C)(C)C)CC[B]1([NH2]N)C2CCCC1CCC2.c1ccccc1
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	10.661 ± 0.0005 Å
b	11.8149 ± 0.0006 Å
c	13.2704 ± 0.0006 Å
α	105.494 ± 0.002°
β	99.734 ± 0.002°
γ	101.5 ± 0.002°
Cell volume	1534.07 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0834
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	7127375.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.	7127375.cif