Crystallography Open Database

Information card for entry 7709423

Preview

Coordinates	7709423.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1,8-bisphenyl-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	C31 H42 B2 Cl2 N6 Ni O6
Calculated formula	C31 H42 B2 Cl2 N6 Ni O6
SMILES	[Ni]12345[N]6O[B]7(O[N]3=C(C(=[N]5O[B](O[N]2=C(C(=[N]1O7)CC)CC)(O[N]4=C(C=6CC)CC)c1ccccc1)CC)CC)c1ccccc1.ClCCl
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	8.7045 ± 0.0003 Å
b	12.6193 ± 0.0005 Å
c	16.8514 ± 0.0006 Å
α	108.029 ± 0.002°
β	91.507 ± 0.002°
γ	100.848 ± 0.002°
Cell volume	1721.6 ± 0.11 Å³
Cell temperature	100.02 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	7709423.cif
272799	2022-02-05	cif/ Adding structures of 7709423, 7709424, 7709425, 7709426, 7709427 via cif-deposit CGI script.	7709423.cif