Crystallography Open Database

Information card for entry 4027689

Preview

Coordinates	4027689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H41 Cl4 N13 Ni2 O2
Calculated formula	C41 H41 Cl4 N13 Ni2 O2
SMILES	[Ni]123([OH]C)([OH]C)[n]4c5cccc4N4c6cccc([n]16)N(C)c1cccc([n]21)N(C)c1cccc([n]31)N5c1nc(N(C)c2nc(N(C)c3nc4ccc3)ccc2)ccc1.[Ni](Cl)(Cl)([Cl-])[Cl-]
Title of publication	Synthesis, Structure and Metal Binding Property of Internally 1,3-Arylene-Bridged Azacalix[6]aromatics
Authors of publication	Yi-Xin Fang; Liang Zhao; De-Xian Wang; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10073 - 10082
a	10.231 ± 0.002 Å
b	13.51 ± 0.003 Å
c	18.245 ± 0.004 Å
α	102.03 ± 0.03°
β	90.96 ± 0.03°
γ	99.91 ± 0.03°
Cell volume	2426 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0686
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178455 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027689.cif
81775	2013-04-17	cif/ Adding structures of 4027689 via cif-deposit CGI script.	4027689.cif