Crystallography Open Database

Information card for entry 7706994

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Coordinates	7706994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 N2 Zr
Calculated formula	C38 H38 N2 Zr
Title of publication	CO<sub>2</sub> activation by permethylpentalene amido zirconium complexes.
Authors of publication	Hamilton, Elizabeth A.; Kilpatrick, Alexander F. R.; Turner, Zoë R; Fraser, Duncan A. X.; Buffet, Jean-Charles; O'Hare, Dermot
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	13
Pages of publication	4494 - 4498
a	7.3313 ± 0.0001 Å
b	19.9253 ± 0.0003 Å
c	20.0116 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2923.26 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P c a n
Hall space group symbol	-P 2n 2c
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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