Crystallography Open Database

Information card for entry 4035127

Preview

Coordinates	4035127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 B2 F0.25 N4 O4 S0.25 Si
Calculated formula	C30 H28 B2 F4 N4 S
SMILES	S(C1=c2[n](c(cc2)C)[B](F)(F)n2c(c(cc12)c1cn2c(C(=c3[n](ccc3)[B]2(F)F)c2c(C)cc(cc2C)C)c1)C)C
Title of publication	Fully Functionalizable β,β'-BODIPY Dimer: Synthesis, Structure, and Photophysical Signatures.
Authors of publication	Arroyo-Córdoba, Ismael J; Sola-Llano, Rebeca; Epelde-Elezcano, Nerea; Arbeloa, Iñigo López; Martínez-Martínez, Virginia; Peña-Cabrera, Eduardo
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	10186 - 10196
a	6.84078 ± 0.00007 Å
b	17.53746 ± 0.00016 Å
c	23.1555 ± 0.0003 Å
α	90°
β	93.7583 ± 0.001°
γ	90°
Cell volume	2771.99 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226612 (current)	2019-11-11	cif/ Adding structures of 4035127 via cif-deposit CGI script.	4035127.cif