Crystallography Open Database

Information card for entry 7243367

Preview

Coordinates	7243367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H53 N5 Ni2 O10 S
Calculated formula	C43 H53 N5 Ni2 O10 S
SMILES	[Ni]123Oc4c(cccc4C=[N]1CC(C)(C)C[N]2=Cc1cccc(c1O3)OC)OC.[Ni]123(N=C=S)(Oc4c(cccc4C=[N]1CC(C)(C)C[N]2=Cc1cccc(c1O3)OC)OC)[OH2].[OH3+]
Title of publication	Theoretical insights on the encapsulated hydronium ion mediated supramolecular assembly of nickel(ii) Schiff base complexes: strong hydrogen bonding interaction due to charge transfer from the lone pair of oxygen to the antibonding orbital of the O–H bond
Authors of publication	Roy, Sourav; Sutradhar, Dipankar; Drew, Michael G. B.; Chattopadhyay, Shouvik
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	38
Pages of publication	6724 - 6735
a	12.2879 ± 0.0011 Å
b	13.4691 ± 0.0013 Å
c	15.8572 ± 0.0015 Å
α	67.268 ± 0.009°
β	89.258 ± 0.008°
γ	63.953 ± 0.009°
Cell volume	2135.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1468
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.1759
Weighted residual factors for all reflections included in the refinement	0.2123
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
270450 (current)	2021-11-06	cif/ Updating files of 7243367 Original log message: Adding full bibliography for 7243367.cif.	7243367.cif
268056	2021-08-13	cif/ Adding structures of 7243367 via cif-deposit CGI script.	7243367.cif