Crystallography Open Database

Information card for entry 7129354

Preview

Coordinates	7129354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H92 N4 O14
Calculated formula	C94 H92 N4 O14
Title of publication	Aggregation-induced Chirality Amplification of Optically Active Fluorescent Polyurethane and Cyclic Dimer in the Ground and Excited States
Authors of publication	Song, Zhiyi; Sato, Hiroyasu; Pietropaolo, Adriana; Wang, Qingyu; Shimoda, Shuhei; Dai, Heshuang; Imai, Yoshitane; Toda, Hayato; Harada, Takunori; Shichibu, Yukatsu; Konishi, Katsuaki; Bando, Masayoshi; Naga, Naofumi; Nakano, Tamaki
Journal of publication	Chemical Communications
Year of publication	2021
a	10.2732 ± 0.0001 Å
b	26.8858 ± 0.0003 Å
c	28.599 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	7899.14 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.214
Weighted residual factors for all reflections included in the refinement	0.2313
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
271272 (current)	2021-12-09	cif/ Adding structures of 7129354 via cif-deposit CGI script.	7129354.cif