Crystallography Open Database

Information card for entry 7019014

7019013 << 7019014 >> 7019015

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Coordinates	7019014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H14 F30 N6
Calculated formula	C66 H14 F30 N6
Title of publication	Confusion of Möbius aromaticity: disruption of annulenic pathway in singly N-confused [28]hexaphyrin and its mono-Pd(ii) complex
Authors of publication	Gokulnath, Sabapathi; Toganoh, Motoki; Yamaguchi, Keisuke; Mori, Shigeki; Uno, Hidemitsu; Furuta, Hiroyuki
Journal of publication	Dalton Transactions
Year of publication	2012
Journal volume	41
Journal issue	20
Pages of publication	6283
a	10.522 ± 0.006 Å
b	16.807 ± 0.006 Å
c	18.706 ± 0.008 Å
α	65.07 ± 0.03°
β	74.95 ± 0.03°
γ	77.85 ± 0.04°
Cell volume	2878 ± 2 Å³
Cell temperature	50 ± 2 K
Ambient diffraction temperature	50 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1145
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2075
Weighted residual factors for all reflections included in the refinement	0.2308
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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