Crystallography Open Database

Information card for entry 8105549

Preview

Coordinates	8105549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 N4 Ni O4
Calculated formula	C23 H30 N4 Ni O4
SMILES	[Ni]123n4c(c(C(=O)OCC)c(c4C=[N]1CCC[N]2=Cc1n3c(c(c1C)C(=O)OCC)C)C)C
Title of publication	Crystal structure of [5,5′-((propane-1,3-diylbis(azanylylidene))bis(ethan-1-yl-2-ylidene))bis(3-(ethoxycarbonyl)-2,4-dimethylpyrrol-1-ido)-κ4 N,N′,N′′,N′′′]nickel(II), C23H30N4O4Ni
Authors of publication	Li, Ming; Wu, Jiang-Bin; Zong, Hai-Tao; Wu, Wei-Na
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	81 - 82
a	7.5883 ± 0.0009 Å
b	12.311 ± 0.0015 Å
c	12.7718 ± 0.0015 Å
α	95.621 ± 0.002°
β	99.908 ± 0.002°
γ	101.3 ± 0.002°
Cell volume	1141.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0481
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
276317 (current)	2022-06-28	cif/ Adding structures of 8105549 via cif-deposit CGI script.	8105549.cif