Crystallography Open Database

Information card for entry 7109893

Preview

Coordinates	7109893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H41 B F2 N4
Calculated formula	C41 H41 B F2 N4
SMILES	F[B]1(F)n2c3c4[nH]cc(c4c4c(c3c(c2C=c2[n]1c1c(c2C(C)C)c2c(c3c1[nH]cc3C(C)C)cccc2)C(C)C)cccc4)C(C)C
Title of publication	Bis-naphthobipyrrolylmethene derived BODIPY complex: an intense near-infrared fluorescent dye
Authors of publication	Tridib Sarma; Pradeepta K. Panda; Jun-ichiro Setsune
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	9806
a	6.0643 ± 0.0004 Å
b	13.3784 ± 0.0008 Å
c	42.361 ± 0.003 Å
α	90°
β	93.789 ± 0.001°
γ	90°
Cell volume	3429.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.1427
Residual factor for significantly intense reflections	0.1299
Weighted residual factors for significantly intense reflections	0.2678
Weighted residual factors for all reflections included in the refinement	0.2745
Goodness-of-fit parameter for all reflections included in the refinement	1.317
Diffraction radiation wavelength	0.71073 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/7109893.html