Crystallography Open Database

Information card for entry 7249719

Preview

Coordinates	7249719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Br2 N2 O
Calculated formula	C16 H14 Br2 N2 O
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	9.02 ± 0.02 Å
b	9.39 ± 0.02 Å
c	10.71 ± 0.03 Å
α	84.17 ± 0.03°
β	67.13 ± 0.03°
γ	66.09 ± 0.03°
Cell volume	762 ± 3 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	0.1132
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	0.879
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
298189 (current)	2025-03-04	cif/ Updating files of 7249718, 7249719, 7249720, 7249721 Original log message: Adding full bibliography for 7249718--7249721.cif.	7249719.cif
296983	2024-12-28	cif/ Adding structures of 7249718, 7249719, 7249720, 7249721 via cif-deposit CGI script.	7249719.cif