Crystallography Open Database

Information card for entry 1520521

1520520 << 1520521 >> 1520522

Preview

Coordinates	1520521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H36.5 B Cl1.5 F2 N3 O4
Calculated formula	C37.5 H36.5 B Cl1.5 F2 N3 O4
SMILES	ClC(Cl)Cl.F[B]1(F)[n]2c(ccc2=C(c2n1c(cc2)/C=C/c1c(OC)cc(OC)cc1)c1ccc(N(C)C)cc1)/C=C/c1c(OC)cc(OC)cc1
Title of publication	Near IR Emitting Red-Shifting Ratiometric Fluorophores Based on Borondipyrromethene.
Authors of publication	Hiruta, Yuki; Koiso, Hikaru; Ozawa, Hitoshi; Sato, Hiroyasu; Hamada, Kensaku; Yabushita, Satoshi; Citterio, Daniel; Suzuki, Koji
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	3022 - 3025
a	8.776 ± 0.002 Å
b	10.567 ± 0.003 Å
c	19.225 ± 0.006 Å
α	84.193 ± 0.008°
β	82.204 ± 0.007°
γ	69.585 ± 0.006°
Cell volume	1652.6 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140273 (current)	2015-07-05	cif/ Updating files of 1520520, 1520521 Original log message: Adding full bibliography for 1520520--1520521.cif.	1520521.cif
139113	2015-06-12	cif/ Adding structures of 1520521 via cif-deposit CGI script.	1520521.cif