Crystallography Open Database

Information card for entry 7239969

Preview

Coordinates	7239969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H49 N6 Na Ni2 O7
Calculated formula	C42 H48 N7 Na Ni2 O8
SMILES	[Ni]123[O]4[Na]56789([O](c%10cccc%11C=[N]%12[Ni]%13([O]5c5c(C=[N]%13CC(C)(C%12)C)cccc5[O]8C)([O]6c%10%11)N=N#N)C)[O]1c1c([O]7C)cccc1C=[N]2CC(C)(C)C[N]3=Cc1c4c([O]9C)ccc1
Title of publication	Diminishing accessibility of electrophilic nickel(II) centres on incorporating methyl spacer in the pendant side arm of a series of hetero-trinuclear nickel(II)/sodium complexes: DFT study using homodesmotic equation
Authors of publication	Bhaumik, Prasanta Kumar; Banerjee, Abhisek; Dutta, Tamal; Chatterjee, Sudipta; Frontera, Antonio; Chattopadhyay, Shouvik
Journal of publication	CrystEngComm
Year of publication	2020
a	20.524 ± 0.003 Å
b	10.4135 ± 0.0011 Å
c	22.375 ± 0.003 Å
α	90°
β	117.254 ± 0.003°
γ	90°
Cell volume	4251.2 ± 1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1203
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.2206
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
248391 (current)	2020-02-22	cif/ Adding structures of 7239967, 7239968, 7239969, 7239970 via cif-deposit CGI script.	7239969.cif