Crystallography Open Database

Information card for entry 7127379

Preview

Coordinates	7127379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.41 H91.23 B2 Br4 N8 O2.04 Zn2
Calculated formula	C55.411 H91.233 B2 Br4 N8 O2.0445 Zn2
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	15.0988 ± 0.0007 Å
b	20.3399 ± 0.001 Å
c	21.5241 ± 0.001 Å
α	87.7923 ± 0.0019°
β	84.8814 ± 0.0018°
γ	71.6768 ± 0.0019°
Cell volume	6249.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7127379.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.	7127379.cif