Crystallography Open Database

Information card for entry 8107519

Preview

Coordinates	8107519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H42 Cl N5 Ni O7
Calculated formula	C18 H42 Cl N5 Ni O7
SMILES	C1C[NH]2[C@@H](C)CC(C)(C)[NH]3CC[NH]4[C@@H](C)CC(C)(C)[NH]1[Ni]1234[NH2]CC(=O)O1.Cl(=O)(=O)(=O)[O-].O.C1C[NH]2[C@H](C)CC(C)(C)[NH]3CC[NH]4[C@H](C)CC(C)(C)[NH]1[Ni]1234[NH2]CC(=O)O1.Cl(=O)(=O)(=O)[O-].O
Title of publication	Crystal structure of (glycinto-κ 2 O,N ′)-[5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ 4 N,N ′,N ″,N ‴]nickel(II) perchlorate monohydrate C18H42ClN5NiO7
Authors of publication	Zhang, Zu-Jiao; Ou, Guang-Chuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	4
Pages of publication	645 - 647
a	14.27 ± 0.003 Å
b	9.918 ± 0.002 Å
c	17.603 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2491.4 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
286408 (current)	2023-09-19	cif/ Adding structures of 8107519 via cif-deposit CGI script.	8107519.cif