Crystallography Open Database

Information card for entry 4024881

Preview

Coordinates	4024881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 B F2 N4
Calculated formula	C23 H19 B F2 N4
SMILES	[B]1(F)(n2c(cc(C)c2C(c2ccccc2)=c2[n]1c(c(c2C)C=C(C#N)C#N)C)C)F
Title of publication	β-Formyl-BODIPYs from the Vilsmeier-Haack Reaction
Authors of publication	Lijuan Jiao; Changjiang Yu; Jilong Li; Zhaoyun Wang; Min Wu; Erhong Hao
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	7525 - 7528
a	6.8054 ± 0.001 Å
b	17.464 ± 0.003 Å
c	16.883 ± 0.003 Å
α	90°
β	96.101 ± 0.002°
γ	90°
Cell volume	1995.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1335
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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