Crystallography Open Database

Information card for entry 7243728

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Coordinates	7243728.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	supramolecular host-guest complex with assembled bromotriphenylamine bis-urea macrocycle and iodine
Formula	C42 H36 Br2 I0.69 N6 O2
Calculated formula	C42 H36 Br2 I0.6848 N6 O2
Title of publication	Assembled triphenylamine bis-urea macrocycles: Exploring photodriven electron transfer from host to guests.
Authors of publication	Islam, Md Faizul; Sindt, Ammon J.; Hossain, Muhammad Saddam; Ayare, Pooja J.; Smith, Mark D.; Vannucci, Aaron K.; Garashchuk, Sophya; Shimizu, Linda S.
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	15.871 ± 0.003 Å
b	4.6048 ± 0.001 Å
c	26.839 ± 0.006 Å
α	90°
β	100.177 ± 0.004°
γ	90°
Cell volume	1930.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0727
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269895 (current)	2021-10-12	cif/ Adding structures of 7243726, 7243727, 7243728 via cif-deposit CGI script.	7243728.cif