Crystallography Open Database

Information card for entry 7159882

Preview

Coordinates	7159882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H29 B Br2 Cl3 N O6
Calculated formula	C49 H29 B Br2 Cl3 N O6
Title of publication	Selective recognition between aromatics and aliphatics by cage-shaped borates supported by a machine learning approach.
Authors of publication	Tsutsui, Yuya; Yanaka, Issei; Takeda, Kazuhiro; Kondo, Masaru; Takizawa, Shinobu; Kojima, Ryosuke; Konishi, Akihito; Yasuda, Makoto
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	21
Pages of publication	4283 - 4291
a	12.3903 ± 0.0001 Å
b	32.0048 ± 0.0002 Å
c	10.893 ± 0.0001 Å
α	90°
β	103.329 ± 0.001°
γ	90°
Cell volume	4203.25 ± 0.06 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Number of distinct elements	7
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	0.0361
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293277 (current)	2024-07-05	cif/ Updating files of 7159882, 7159883 Original log message: Adding full bibliography for 7159882--7159883.cif.	7159882.cif
291130	2024-04-06	cif/ Adding structures of 7159882, 7159883 via cif-deposit CGI script.	7159882.cif