Crystallography Open Database

Information card for entry 7062099

7062098 << 7062099 >> 7062100

Preview

Coordinates	7062099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H33 N5 O6 Zn
Calculated formula	C37 H33 N5 O6 Zn
SMILES	[Zn]12(OC(=O)c3[n]1c1ccccc1cc3)(OC(=O)c1[n]2c2ccccc2cc1)OC(=O)c1nc2ccccc2cc1.NC(=[N+]1CCCC1)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	9.6687 ± 0.0003 Å
b	12.7174 ± 0.0004 Å
c	13.5705 ± 0.0003 Å
α	94.784 ± 0.002°
β	90.751 ± 0.002°
γ	103.734 ± 0.002°
Cell volume	1614.35 ± 0.08 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	0.0524
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	7062099.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.	7062099.cif