Crystallography Open Database

Information card for entry 1551356

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Coordinates	1551356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Cl2 F12 Mn N4
Calculated formula	C36 H30 Cl2 F12 Mn N4
SMILES	[Mn]123(Cl)(Cl)[n]4cc(ccc4C[N]41[C@H](CCC4)[C@@H]1[N]2(CCC1)Cc1[n]3cc(cc1)c1c(cccc1C(F)(F)F)C(F)(F)F)c1c(cccc1C(F)(F)F)C(F)(F)F
Title of publication	Chemoselective methylene oxidation in aromatic molecules
Authors of publication	Jinpeng Zhao; Takeshi Nanjo; Emilio C. de Lucca Jr; M. Christina White
Journal of publication	Nature Chemistry
Year of publication	2019
Journal volume	11
Pages of publication	213 - 221
a	9.2109 ± 0.0004 Å
b	9.2109 ± 0.0004 Å
c	76.327 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5608.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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