Crystallography Open Database

Information card for entry 7709425

Preview

Coordinates	7709425.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ni-Et-OMe
Chemical name	(1,8-bis(3,5-dimethoxyphenyl)-4,5,11,12,17,18-hexaethyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaaza-1,8-diboratabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene)-nickel
Formula	C34 H48 B2 N6 Ni O10
Calculated formula	C34 H48 B2 N6 Ni O10
Title of publication	Ligand design of zero-field splitting in trigonal prismatic Ni(II) cage complexes.
Authors of publication	Campanella, Anthony J.; Ozvat, Tyler M.; Zadrozny, Joseph M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	8
Pages of publication	3341 - 3348
a	26.8983 ± 0.0012 Å
b	8.7226 ± 0.0004 Å
c	17.7343 ± 0.0007 Å
α	90°
β	117.8 ± 0.002°
γ	90°
Cell volume	3680.6 ± 0.3 Å³
Cell temperature	100.01 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
273360 (current)	2022-03-05	cif/ Updating files of 7709423, 7709424, 7709425, 7709426, 7709427 Original log message: Adding full bibliography for 7709423--7709427.cif.	7709425.cif
272799	2022-02-05	cif/ Adding structures of 7709423, 7709424, 7709425, 7709426, 7709427 via cif-deposit CGI script.	7709425.cif