Crystallography Open Database

Information card for entry 8106155

Preview

Coordinates	8106155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H50 Cl2 N4 Ni O9
Calculated formula	C28 H50 Cl2 N4 Ni O9
SMILES	[Ni]1234([O]=C(O3)[C@@]3(CO[C@@H](OC3)c3c(Cl)cccc3)C)[NH]3C(C[C@H]([NH]1CC[NH]2C(C[C@H]([NH]4CC3)C)(C)C)C)(C)C.Cl(=O)(=O)(=O)[O-].O.[Ni]1234([O]=C(O3)[C@]3(CO[C@H](OC3)c3c(Cl)cccc3)C)[NH]3C(C[C@@H]([NH]1CC[NH]2C(C[C@@H]([NH]4CC3)C)(C)C)C)(C)C.Cl(=O)(=O)(=O)[O-].O
Title of publication	Crystal structure of (2-(chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylato–κ2 O,O′)(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4 N,N′,N′′,N′′′)nickel(II) perchlorate monohydrate, Ni(C16H36N4)(C12H12O4Cl)ClO4⋅H2O
Authors of publication	Ou, Guang-Chuan; Jia, Guo-Kai; Zeng, Fei; Tan, Ying-zhi; Wang, Qiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	3
Pages of publication	369 - 370
a	10.333 ± 0.004 Å
b	26.305 ± 0.009 Å
c	12.64 ± 0.005 Å
α	90°
β	102.421 ± 0.004°
γ	90°
Cell volume	3355 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0531
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
279389 (current)	2022-11-18	cif/ Adding structures of 8106155 via cif-deposit CGI script.	8106155.cif