Crystallography Open Database

Information card for entry 1546282

Preview

Coordinates	1546282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H34 B F2 N3 O4
Calculated formula	C37 H34 B F2 N3 O4
SMILES	C1(=c2c(cc(C)[n]2[B](n2c(cc(c12)C)C)(F)F)C)c1ccc(cc1)C#Cc1ccc(cc1)NC(=O)c1cc(c(c(c1)OC)OC)OC
Title of publication	An Unprecedented Amplification of Near-Infrared Emission in a Bodipy Derived π-System by Stress or Gelation
Authors of publication	Cherumukkil, Sandeep; Ghosh, Samrat; Vakayil Karthikeyan, Praveen; Ajayaghosh, Ayyappanpillai
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.1514 ± 0.0003 Å
b	11.5496 ± 0.0003 Å
c	14.0875 ± 0.0004 Å
α	75.291 ± 0.001°
β	76.244 ± 0.001°
γ	74.695 ± 0.001°
Cell volume	1664.09 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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