Crystallography Open Database

Information card for entry 1507270

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Structure parameters

Formula	C66 H14 F30 N6
Calculated formula	C66 H14 F30 N6
SMILES	Fc1c(C2=c3[nH]c(=C(c4nc(=C(c5nc(=C(c6[nH]c(C(=c7nc(C(=c8[n]c2cc8)c2c(F)c(F)c(F)c(F)c2F)cc7)c2c(F)c(F)c(F)c(F)c2F)cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c(F)c(F)c(F)c1F
Title of publication	Easy preparation of cobalt corrole and hexaphyrin and isolation of new oligopyrroles in the solvent-free condensation of pyrrole with pentafluorobenzaldehyde.
Authors of publication	Simkhovich, Liliya; Goldberg, Israel; Gross, Zeev
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	8
Pages of publication	1241 - 1244
a	10.6687 ± 0.0002 Å
b	26.9481 ± 0.0007 Å
c	19.4308 ± 0.0004 Å
α	90°
β	90.065 ± 0.0018°
γ	90°
Cell volume	5586.4 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1236
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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