Crystallography Open Database

Information card for entry 4113406

Preview

Coordinates	4113406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H10 F30 N6 Ni2 O2
Calculated formula	C72 H24 F30 N6 Ni2 O2
SMILES	[Ni]123[n]4c5O[Ni]67[n]8c9C(=c%10n7c(=C(c7[n]6c(O1)c(=C(c1[n]2c(=C(c2n3c(C(=c4cc5C(=c8cc9)c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1)c1c(F)c(F)c(F)c(F)c1F)c7)c1c(F)c(F)c(F)c(F)c1F)cc%10)c1c(F)c(F)c(F)c(F)c1F.CCCCCC
Title of publication	Doubly N-Confused Hexaphyrin: A Novel Aromatic Expanded Porphyrin that Complexes Bis-metals in the Core
Authors of publication	Alagar Srinivasan; Tomoya Ishizuka; Atsuhiro Osuka; Hiroyuki Furuta
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	878 - 879
a	11.8948 ± 0.0007 Å
b	17.819 ± 0.001 Å
c	29.433 ± 0.002 Å
α	90°
β	89.829 ± 0.001°
γ	90°
Cell volume	6238.4 ± 0.7 Å³
Cell temperature	123.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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