Crystallography Open Database

Information card for entry 4116344

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Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 N10 Ni O6
Calculated formula	C6 H16 N10 Ni O6
SMILES	[NH3][Ni](N1C(=O)NC(=O)NC1=O)(N1C(=O)NC(=O)NC1=O)([NH3])([NH3])[NH3]
Title of publication	Tunable Molecular Distortion in a Nickel Complex Coupled to a Reversible Phase Transition in the Crystalline State
Authors of publication	Larry R. Falvello; Michael A. Hitchman; Fernando Palacio; Isabel Pascual; Arthur J. Schultz; Horst Stratemeier; Milagros Tomás; Esteban P. Urriolabeitia; Dianna M. Young
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	2808 - 2819
a	12.0551 ± 0.0006 Å
b	7.2825 ± 0.0006 Å
c	16.0779 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1411.5 ± 0.15 Å³
Cell temperature	298 ± 1 K
Ambient diffraction temperature	298 ± 1 K
Number of distinct elements	5
Space group number	69
Hermann-Mauguin space group symbol	F m m m
Hall space group symbol	-F 2 2
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for all reflections	0.1032
Weighted residual factors for significantly intense reflections	0.0914
Goodness-of-fit parameter for all reflections	1.087
Goodness-of-fit parameter for significantly intense reflections	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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