Crystallography Open Database

Information card for entry 4026695

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Coordinates	4026695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 Cl4 N4
Calculated formula	C44 H40 Cl4 N4
Title of publication	Ring Closure Reactions of 2,6-Diazaheptatrienyl Metal Compounds: Synthesis of 3-Aminoindole Derivatives and 14-Membered Macrocyclic Dimers
Authors of publication	Benedikt Neue; Ralph Reiermann; Klaus Gerdes; Roland Fröhlich; Birgit Wibbeling; Ernst-Ulrich Würthwein
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8794 - 8806
a	20.1375 ± 0.0009 Å
b	11.4619 ± 0.0003 Å
c	19.8679 ± 0.0005 Å
α	90°
β	119.34 ± 0.002°
γ	90°
Cell volume	3997.6 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0924
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1844
Weighted residual factors for all reflections included in the refinement	0.2047
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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