Crystallography Open Database

Information card for entry 8107454

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Coordinates	8107454.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	aqua(μ~2~-2,2',2''-((nitrilo)tris(ethane-2,1-diyl(nitrilo)methylylidene)) tris(6-ethoxyphenolato))(pentane-2,4-dionato-κ^2^O,O')-dinickel(II)
Formula	C38 H48 N4 Ni2 O9
Calculated formula	C38 H48 N4 Ni2 O9
SMILES	[Ni]12345[O]6[Ni]78(OC(=CC(=[O]8)C)C)([O](c8c6c(C=[N]3CCN(CC[N]4=Cc3c([O]17)c(OCC)ccc3)CC[N]5=Cc1c(O2)c(OCC)ccc1)ccc8)CC)[OH2]
Title of publication	Crystal structure of aqua(μ2-2,2′,2″-((nitrilo)tris(ethane-2,1-diyl(nitrilo)methylylidene))tris (6-ethoxyphenolato))(pentane-2,4-dionato-κ2 O,O′)-dinickel(II), C38H48N4Ni2O9
Authors of publication	Ha, Kwang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	407 - 409
a	12.3498 ± 0.0005 Å
b	13.0376 ± 0.0006 Å
c	13.2909 ± 0.0005 Å
α	76.5677 ± 0.0014°
β	83.5128 ± 0.0013°
γ	62.3638 ± 0.0014°
Cell volume	1843.95 ± 0.14 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
285120 (current)	2023-07-10	cif/ Adding structures of 8107454 via cif-deposit CGI script.	8107454.cif