Crystallography Open Database

Information card for entry 7709424

Preview

Coordinates	7709424.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1,8-bis(phenyl)-4,5,11,12,17,18-hexachloro-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	C18 H10 B2 Cl6 N6 Ni O6
Calculated formula	C18 H10 B2 Cl6 N6 Ni O6
SMILES	[Ni]12345[N]6O[B]7(O[N]5=C(C(Cl)=[N]2O[B](O[N]4=C(C=6Cl)Cl)(O[N]1=C(C(Cl)=[N]3O7)Cl)c1ccccc1)Cl)c1ccccc1
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	8.1747 ± 0.001 Å
b	12.442 ± 0.002 Å
c	13.2849 ± 0.0018 Å
α	96.637 ± 0.007°
β	103.105 ± 0.009°
γ	108.64 ± 0.007°
Cell volume	1220.8 ± 0.3 Å³
Cell temperature	110.22 K
Ambient diffraction temperature	110.22 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	0.0649
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	7709424.cif
272799	2022-02-05	cif/ Adding structures of 7709423, 7709424, 7709425, 7709426, 7709427 via cif-deposit CGI script.	7709424.cif