Crystallography Open Database

Information card for entry 7103063

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Coordinates	7103063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H36 I3 N7 O4
Calculated formula	C55 H36 I3 N7 O4
Title of publication	Rational design of supramolecular chirality in porphyrin assemblies: the halogen bond case.
Authors of publication	Muniappan, Sankar; Lipstman, Sophia; Goldberg, Israel
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	15
Pages of publication	1777 - 1779
a	10.6814 ± 0.0003 Å
b	11.1396 ± 0.0003 Å
c	11.4818 ± 0.0004 Å
α	103.635 ± 0.0011°
β	93.4413 ± 0.0012°
γ	110.096 ± 0.002°
Cell volume	1231.87 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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