Crystallography Open Database

Information card for entry 7240526

Preview

Coordinates	7240526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 N5 O7 Zn
Calculated formula	C36 H31 N5 O7 Zn
SMILES	[Zn]123(OC(=O)c4[n]1c1c(cc4)cccc1)(OC(=O)c1[n]2c2c(cc1)cccc2)OC(=O)c1[n]3c2c(cc1)cccc2.N#CC.O1CC[NH2+]CC1
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	13.0755 ± 0.0004 Å
b	12.9618 ± 0.0005 Å
c	20.0571 ± 0.0007 Å
α	90°
β	93.157 ± 0.003°
γ	90°
Cell volume	3394.2 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7240526.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.	7240526.cif