Crystallography Open Database

Information card for entry 2312065

2312064 << 2312065 >> 2312066

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Structure parameters

Chemical name	Bis(<i>N</i>,<i>N</i>-diethyl-4-methyl-4-piperazine-1-carboxamide) tetrakis(isothiocyanto-κ<i>N</i>)cobalt(II)
Formula	C24 H44 Co N10 O2 S4
Calculated formula	C24 H44 Co N10 O2 S4
SMILES	[Co](N=C=S)(N=C=S)(N=C=S)N=C=S.O=C(N1CC[NH+](CC1)C)N(CC)CC.O=C(N1CC[NH+](CC1)C)N(CC)CC
Title of publication	Bis(<i>N</i>,<i>N</i>-diethyl-4-methyl-4-piperazine-1-carboxamide) tetra-kis-(iso-thio-cyanato-κ<i>N</i>)-cobalt(II), a model compound for the blue color developed in the Scott test.
Authors of publication	Oliver, Allen G.; Lockwood, Tracy-Lynn E; Zinna, Jessica; Lieberman, Marya
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 3
Pages of publication	163 - 166
a	17.915 ± 0.002 Å
b	9.8192 ± 0.0013 Å
c	19.954 ± 0.003 Å
α	90°
β	91.15 ± 0.002°
γ	90°
Cell volume	3509.4 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
282424 (current)	2023-04-05	cif/ hkl/ Adding structures of 2312065 via cif-deposit CGI script.	2312065.cif 2312065.hkl