Crystallography Open Database

Information card for entry 7120248

7120247 << 7120248 >> 7120249

Preview

Coordinates	7120248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 B2 F2 N6 O2
Calculated formula	C48 H50 B2 F4 N6 O2
SMILES	c12n([B](F)(F)[n]3c(C)c(/C=N/N=C/c4c(c5C(=c6[n]([B](F)(F)n5c4C)c(cc6C)C)c4c(cc(cc4C)C)C)C)c(c3=C2c2c(cc(cc2C)C)C)C)c(cc1C)C.CO.CO
Title of publication	β-IminoBODIPY oligomers: Facilely accessible π-conjugated luminescent BODIPY arrays
Authors of publication	Tsuchiya, Mizuho; Sakamoto, Ryota; Shimada, Masaki; Yamanoi, Yoshinori; Hattori, Yohei; Sugimoto, Kunihisa; Nishibori, Eiji; Nishihara, Hiroshi
Journal of publication	Chem. Commun.
Year of publication	2017
a	11.13 ± 0.015 Å
b	11.266 ± 0.014 Å
c	18.32 ± 0.03 Å
α	90°
β	95.019 ± 0.014°
γ	90°
Cell volume	2288 ± 6 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.4332
Goodness-of-fit parameter for all reflections included in the refinement	1.267
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7120248.html