Crystallography Open Database

Information card for entry 4113248

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Structure parameters

Formula	C55 H58 N6
Calculated formula	C55 H58 N6
SMILES	[nH]1c2ccc1c1cc(cc3c1[nH]c1c3cc(cc1c1[nH]c(cc1)C(c1[nH]c(cc1)c1cc(cc3c1[nH]c1c3cc(cc1c1[nH]c(cc1)C2(C)C)C)C)(C)C)C)C.CCCCC
Title of publication	Calix[4]pyrrole[2]carbazole: A New Kind of Expanded Calixpyrrole
Authors of publication	Piotr Piątek; Vincent M. Lynch; Jonathan L. Sessler
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	16073 - 16076
a	12.8646 ± 0.0001 Å
b	15.9762 ± 0.0002 Å
c	32.8003 ± 0.0005 Å
α	90.708 ± 0.001°
β	95.949 ± 0.001°
γ	97.278 ± 0.001°
Cell volume	6648.81 ± 0.14 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1784
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1803
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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