Crystallography Open Database

Information card for entry 7050685

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Coordinates	7050685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H65 Br2 Cu N3
Calculated formula	C42 H65 Br2 Cu N3
SMILES	[Cu]12(Br)([n]3ccc(cc3c3cc(cc([n]13)c1cc(cc[n]21)C(CCCC)CCCC)C(CCCC)CCCC)C(CCCC)CCCC)Br
Title of publication	Structural comparison of CuII complexes in atom transfer radical polymerization
Authors of publication	Kickelbick, Guido; Pintauer, Tomislav; Matyjaszewski, Krzysztof
Journal of publication	New Journal of Chemistry
Year of publication	2002
Journal volume	26
Journal issue	4
Pages of publication	462
a	14.7679 ± 0.0003 Å
b	16.1912 ± 0.0004 Å
c	18.8663 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4511.12 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0513
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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