Crystallography Open Database

Information card for entry 4331084

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Coordinates	4331084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H58 N4 Si3 Zr
Calculated formula	C23 H58 N4 Si3 Zr
SMILES	[Zr]123(N4CC[N]1(CC[N]2(CC[N]3(CC4)C)C)C)(C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C
Title of publication	Cationic Zirconium Hydrides Supported by an NNNN-Type Macrocyclic Ligand: Synthesis, Structure, and Reactivity
Authors of publication	Heiko Kulinna; Thomas P. Spaniol; Laurent Maron; Jun Okuda
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12462 - 12472
a	12.167 ± 0.0009 Å
b	17.0955 ± 0.0013 Å
c	30.775 ± 0.002 Å
α	90°
β	91.2364 ± 0.0011°
γ	90°
Cell volume	6399.7 ± 0.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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