Crystallography Open Database

Information card for entry 4343319

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Structure parameters

Common name	[Ni(TBDAP)(NO3)](NO3)
Formula	C22 H34 N6 Ni O7
Calculated formula	C22 H34 N6 Ni O7
SMILES	[Ni]123([OH2])(ON(=O)=O)[N]4(C(C)(C)C)Cc5[n]1c(C[N]2(Cc1[n]3c(C4)ccc1)C(C)(C)C)ccc5.O=N(=O)[O-]
Title of publication	Steric Effect on the Nucleophilic Reactivity of Nickel(III) Peroxo Complexes.
Authors of publication	Kim, Jalee; Shin, Bongki; Kim, Hyunjeong; Lee, Junhyung; Kang, Joongoo; Yanagisawa, Sachiko; Ogura, Takashi; Masuda, Hideki; Ozawa, Tomohiro; Cho, Jaeheung
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	13
Pages of publication	6176 - 6183
a	15.2958 ± 0.0005 Å
b	16.4819 ± 0.0006 Å
c	19.9118 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5019.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4343319.cif
141344	2015-07-08	cif/ Updating files of 4343319, 4343320, 4343321 Original log message: Adding full bibliography for 4343319--4343321.cif.	4343319.cif
139137	2015-06-13	cif/ Adding structures of 4343319 via cif-deposit CGI script.	4343319.cif