Crystallography Open Database

Information card for entry 7019016

7019015 << 7019016 >> 7019017

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Coordinates	7019016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H30 F30 N6 Pd
Calculated formula	C73 H30 F30 N6 Pd
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	7.6108 ± 0.0002 Å
b	17.3675 ± 0.0008 Å
c	24.9638 ± 0.0011 Å
α	101.727 ± 0.003°
β	90.851 ± 0.002°
γ	93.498 ± 0.002°
Cell volume	3223.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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