Crystallography Open Database

Information card for entry 7107020

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Coordinates	7107020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73.5 H92 Cr2 F6 N4
Calculated formula	C56 H72 Cr2 F6 N4
SMILES	[Cr]1234[Cr]5(N(c6c(cccc6C(C)C)C(C)C)C(C=[N]2c2c(cccc2C(C)C)C(C)C)[C]4(=[C]35C(F)(F)F)C(F)(F)F)N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
Title of publication	Reactions of a quintuply bonded chromium dimer with alkynes
Authors of publication	Jingmei Shen; Glenn P. A. Yap; Jan-Philipp Werner; Klaus H.Theopold
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	12191
a	28.416 ± 0.005 Å
b	23.911 ± 0.004 Å
c	21.946 ± 0.004 Å
α	90°
β	104.553 ± 0.004°
γ	90°
Cell volume	14433 ± 4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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