Crystallography Open Database

Information card for entry 7249721

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Coordinates	7249721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 Cl2 N6 O3
Calculated formula	C46 H38 Cl2 N6 O3
Title of publication	Benzoimidazole-2-one based macrocyclic arenes: synthesis, and solvent-induced structural changes
Authors of publication	Zeng, Fei; Tang, Lin-Li; Wang, Jian-Hao; Sun, Bin; Ding, Man-Hua; Li, Qin-Chun
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	4
Pages of publication	474 - 477
a	12.106 ± 0.006 Å
b	13.118 ± 0.006 Å
c	13.961 ± 0.007 Å
α	76.807 ± 0.006°
β	75.289 ± 0.006°
γ	84.733 ± 0.007°
Cell volume	2086.5 ± 1.8 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2213
Residual factor for significantly intense reflections	0.127
Weighted residual factors for significantly intense reflections	0.3448
Weighted residual factors for all reflections included in the refinement	0.4085
Goodness-of-fit parameter for all reflections included in the refinement	1.176
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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