Crystallography Open Database

Information card for entry 7243726

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Coordinates	7243726.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	supramolecular host-guest complex with assembled bromotriphenylamine bis-urea macrocycle and 2,1,3-benzothiadiazole
Formula	C45 H38 Br2 N7 O2 S0.5
Calculated formula	C45 H38 Br2 N7 O2 S0.5
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	15.8195 ± 0.0017 Å
b	4.6302 ± 0.0005 Å
c	26.812 ± 0.003 Å
α	90°
β	100.182 ± 0.002°
γ	90°
Cell volume	1933 ± 0.4 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	0.0628
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7243726.cif