Crystallography Open Database

Information card for entry 2005031

2005030 << 2005031 >> 2005032

Preview

Coordinates	2005031.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris(η^5^-cyclopentadienyl)phenolatoneptunium(IV)
Formula	C21 H20 Np O
Calculated formula	C21 H20 Np O
SMILES	[Np]123456789%10%11%12(Oc%13ccccc%13)([cH]%13[cH]4[cH]3[cH]2[cH]1%13)([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]1[cH]%12[cH]%11[cH]%10[cH]91
Title of publication	Tris(η^5^-cyclopentadienyl)phenolatoneptunium(IV)
Authors of publication	De Ridder, D. J. A.; Apostolidis, C.; Rebizant, J.; Kanellakopulos, B.; Maier, R.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	6
Pages of publication	1436 - 1438
a	8.37 ± 0.003 Å
b	8.8948 ± 0.0014 Å
c	23.441 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1745.2 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections	0.077
Weighted residual factors for significantly intense reflections	0.0765
Goodness-of-fit parameter for all reflections	0.978
Goodness-of-fit parameter for significantly intense reflections	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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