Crystallography Open Database

Information card for entry 4027457

Preview

Coordinates	4027457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.33 H37.67 Br2 Fe N3 O1.33
Calculated formula	C30.34 H37.68 Br2 Fe N3 O1.33
SMILES	[Fe]12(Br)(Br)[N](=Cc3[n]1c(ccc3)C=[N]2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1CCCC1.O1CCCC1
Title of publication	Iron-Catalyzed Formation of 2-Aminopyridines from Diynes and Cyanamides
Authors of publication	Timothy K. Lane; Brendan R. D'Souza; Janis Louie
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7555 - 7563
a	24.4458 ± 0.0005 Å
b	24.4458 ± 0.0005 Å
c	26.3085 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	13615.6 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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