Crystallography Open Database

Information card for entry 4331372

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Coordinates	4331372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H50 Be N2
Calculated formula	C33 H50 Be N2
SMILES	N1([Be]([N](=C(C=C1C)C)c1c(cccc1C(C)C)C(C)C)CCCC)c1c(cccc1C(C)C)C(C)C
Title of publication	Three-Coordinate Beryllium β-Diketiminates: Synthesis and Reduction Chemistry
Authors of publication	Merle Arrowsmith; Michael S. Hill; Gabriele Kociok-Köhn; Dugald J. MacDougall; Mary F. Mahon; Ian Mallov
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	13408 - 13418
a	10.8395 ± 0.0001 Å
b	20.6665 ± 0.0003 Å
c	13.8904 ± 0.0002 Å
α	90°
β	93.982 ± 0.001°
γ	90°
Cell volume	3104.14 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0805
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.1798
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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