Crystallography Open Database

Information card for entry 1550210

Preview

Coordinates	1550210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 B F2 N O4
Calculated formula	C25 H22 B F2 N O4
SMILES	C1(=CC(c2ccc(cc2)C(=O)N[C@@H](C)c2ccccc2)=[O][B](O1)(F)F)c1ccc(cc1)OC
Title of publication	Mechano-responsive circularly polarized luminescence of organic solid-state chiral emitters
Authors of publication	Louis, Marine; Sethy, Ramarani; Kumar, Jatish; Katao, Shouhei; Guillot, Régis; Nakashima, Takuya; Allain, Clémence; Kawai, Tsuyoshi; Métivier, Rémi
Journal of publication	Chemical Science
Year of publication	2019
a	5.3887 ± 0.0003 Å
b	13.7558 ± 0.0008 Å
c	14.4712 ± 0.0008 Å
α	90°
β	91.531 ± 0.003°
γ	90°
Cell volume	1072.31 ± 0.1 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211872 (current)	2018-11-10	cif/ Adding structures of 1550210, 1550211 via cif-deposit CGI script.	1550210.cif