Crystallography Open Database

Information card for entry 2239023

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Structure parameters

Chemical name	(Cyanido-κ<i>C</i>)(2,2-diphenylacetamido-κ^2^<i>N</i>,<i>O</i>)bis(η^5^-pentamethylcyclopentadienyl)zirconium(IV)
Formula	C35 H42 N2 O Zr
Calculated formula	C35 H42 N2 O Zr
SMILES	N#C[Zr]123456789([O]=C(C(c%11ccccc%11)c%11ccccc%11)N9)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	(Cyanido-κ<i>C</i>)(2,2-diphenylacetamido-κ^2^<i>N</i>,<i>O</i>)bis(η^5^-pentamethylcyclopentadienyl)zirconium(IV)
Authors of publication	Becker, Lisanne; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	m57
a	11.8961 ± 0.0003 Å
b	12.064 ± 0.0003 Å
c	21.2489 ± 0.0005 Å
α	90°
β	97.036 ± 0.001°
γ	90°
Cell volume	3026.56 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0436
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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