Crystallography Open Database

Information card for entry 7103811

Preview

Coordinates	7103811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Br3 N3
Calculated formula	C14 H12 Br3 N3
SMILES	Brc1[nH]c(c(Br)c1Br)C(C)(c1[nH]ccc1)c1[nH]ccc1
Title of publication	Pentapyrrolic calix[4]pyrrole
Authors of publication	Warriner, Colin N.; Gale, Philip A.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	15
Pages of publication	1810 - 1811
a	17.13 ± 0.04 Å
b	10.965 ± 0.008 Å
c	17.45 ± 0.015 Å
α	90°
β	114.25 ± 0.07°
γ	90°
Cell volume	2989 ± 7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0915
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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