Crystallography Open Database

Information card for entry 7240531

Preview

Coordinates	7240531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 N5 O6 Zn
Calculated formula	C36 H31 N5 O6 Zn
SMILES	[Zn]12(OC(=O)c3[n]1c1c(cc3)cccc1)(OC(=O)c1[n]2c2c(cc1)cccc2)OC(=O)c1nc2c(cc1)cccc2.[N+]1(CCCC1)=C(N)C
Title of publication	From cyclic amines and acetonitrile to amidine zinc(ii) complexes
Authors of publication	Podjed, Nina; Modec, Barbara; Alcaide, María M.; López-Serrano, Joaquín
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	31
Pages of publication	18200 - 18221
a	9.3854 ± 0.0009 Å
b	12.6764 ± 0.0012 Å
c	13.5914 ± 0.0012 Å
α	93.234 ± 0.008°
β	90.556 ± 0.008°
γ	99.664 ± 0.009°
Cell volume	1591.2 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3218
Residual factor for significantly intense reflections	0.1638
Weighted residual factors for significantly intense reflections	0.3471
Weighted residual factors for all reflections included in the refinement	0.464
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation probe	x-ray
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
258103 (current)	2020-10-06	cif/ Updating files of 7240517, 7240518, 7240519, 7240520, 7240521, 7240522, 7240523, 7240524, 7240525, 7240526, 7240527, 7240528, 7240529, 7240530, 7240531, 7240532, 7240533 Original log message: Adding full bibliography for 7240517--7240533.cif.	7240531.cif
252047	2020-05-14	cif/ Adding structures of 7240517, 7240518, 7240519, 7240520, 7240521, 7240522, 7240523, 7240524, 7240525, 7240526, 7240527, 7240528, 7240529, 7240530, 7240531, 7240532, 7240533 via cif-deposit CGI script.	7240531.cif