Crystallography Open Database

Information card for entry 7062100

7062099 << 7062100 >> 7062101

Preview

Coordinates	7062100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H35 N5 O6 Zn
Calculated formula	C38 H35 N5 O6 Zn
SMILES	[Zn]12(OC(=O)c3[n]1c1ccccc1cc3)(OC(=O)c1[n]2c2ccccc2cc1)OC(=O)c1nc2ccccc2cc1.NC(=[N+]1CCCCC1)CC
Title of publication	Amidines from cyclic amines and nitriles in the presence of zinc(ii): other nitriles in place of acetonitrile
Authors of publication	Podjed, Nina; Modec, Barbara
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	48
Pages of publication	23225 - 23238
a	9.745 ± 0.0002 Å
b	12.8471 ± 0.0003 Å
c	13.6923 ± 0.0002 Å
α	86.967 ± 0.002°
β	88.015 ± 0.002°
γ	77.889 ± 0.002°
Cell volume	1673.22 ± 0.06 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	0.057
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
280205 (current)	2023-01-06	cif/ Updating files of 7062097, 7062098, 7062099, 7062100, 7062101, 7062102, 7062103, 7062104, 7062105, 7062106, 7062107, 7062108, 7062109 Original log message: Adding full bibliography for 7062097--7062109.cif.	7062100.cif
279577	2022-11-26	cif/ Adding structures of 7062097, 7062098, 7062099, 7062100, 7062101, 7062102, 7062103, 7062104, 7062105, 7062106, 7062107, 7062108, 7062109 via cif-deposit CGI script.	7062100.cif