Crystallography Open Database

Information card for entry 7064098

Preview

Coordinates	7064098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H29 B2 Cl3 F40 N2
Calculated formula	C77 H29 B2 Cl3 F40 N2
Title of publication	Counteranion-controlled aggregation-induced emission in 10H-pyrido[1,2-a]-5-indolium salts: structure–property relationships and anion–π+ interactions
Authors of publication	Mizuno, Shota; Suzuki, Haruka; Kato, Kunihiko; Kubota, Yasuhiro; Inuzuka, Toshiyasu; Ban, Takayuki; Funabiki, Kazumasa
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	45
Pages of publication	19479 - 19488
a	10.1711 ± 0.0002 Å
b	12.3512 ± 0.0003 Å
c	16.3633 ± 0.0003 Å
α	98.57 ± 0.002°
β	101.164 ± 0.002°
γ	112.216 ± 0.002°
Cell volume	1810.28 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
303892 (current)	2025-11-29	cif/ Updating files of 7064095, 7064096, 7064097, 7064098, 7064099 Original log message: Adding full bibliography for 7064095--7064099.cif.	7064098.cif
303087	2025-10-29	cif/ Adding structures of 7064095, 7064096, 7064097, 7064098, 7064099 via cif-deposit CGI script.	7064098.cif