Crystallography Open Database

Information card for entry 4027690

Preview

Coordinates	4027690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H46.5 Cl5 N13 Ni O11
Calculated formula	C41.5 H43.5 Cl2 N13 Ni O10.996
SMILES	[Ni]123([OH]C)([OH]C)[n]4c5cccc4N4c6cccc([n]16)N(C)c1[n]2c(ccc1)N(C)c1cccc([n]31)N5c1nc(N(C)c2nc(N(C)c3nc4ccc3)ccc2)ccc1.OC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
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	12.7471 ± 0.0005 Å
b	13.9306 ± 0.0005 Å
c	15.8655 ± 0.0006 Å
α	96.018 ± 0.003°
β	93.271 ± 0.003°
γ	92.071 ± 0.003°
Cell volume	2794.7 ± 0.18 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 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	0.093
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027690.cif
81776	2013-04-17	cif/ Adding structures of 4027690 via cif-deposit CGI script.	4027690.cif