Crystallography Open Database

Information card for entry 1559883

Preview

Coordinates	1559883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H36 B Cl3 F2 N2 O4
Calculated formula	C47 H36 B Cl3 F2 N2 O4
SMILES	ClC(Cl)Cl.F[B]1(F)[n]2c(c(c3ccccc3)c(c2C)C(=O)OCC)=Cc2n1c(c(c2c1ccccc1)C(=O)OCC)/C=C/c1ccc2c3c1ccc1c3c(cc2)ccc1
Title of publication	Fully Conjugated Pyrene-BODIPY and Pyrene-BODIPY-Ferrocene Dyads and Triads: Synthesis, Characterization, and Selective Noncovalent Interactions with Nanocarbon Materials.
Authors of publication	Zatsikha, Yuriy V.; Blesener, Tanner S.; King, Alex J.; Healy, Andrew T.; Goff, Philip C.; Didukh, Natalia O.; Blank, David A.; Kovtun, Yuriy P.; Nemykin, Victor N.
Journal of publication	The journal of physical chemistry. B
Year of publication	2020
a	11.8942 ± 0.0002 Å
b	24.6471 ± 0.0004 Å
c	14.7953 ± 0.001 Å
α	90°
β	110.06 ± 0.008°
γ	90°
Cell volume	4074.2 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
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	0.1948
Residual factor for significantly intense reflections	0.1027
Weighted residual factors for all reflections	0.2312
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.2312
Goodness-of-fit parameter for all reflections included in the refinement	0.9563
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260216 (current)	2020-12-30	cif/ Adding structures of 1559883, 1559884 via cif-deposit CGI script.	1559883.cif