Crystallography Open Database

Information card for entry 7107739

Preview

Coordinates	7107739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 B2 Cl2 F4 N4
Calculated formula	C28 H22 B2 Cl2 F4 N4
SMILES	[B]1(F)(F)[n]2cccc2=C(c2cc(cn12)C1=c2c(cc(C)[n]2[B](F)(F)n2c1c(cc2C)C)C)c1c(cccc1Cl)Cl
Title of publication	Modulating the singlet oxygen generation property of meso-beta directly linked BODIPY dimers
Authors of publication	Weidong Pang; Xian-Fu Zhang; Jinyuan Zhou; Changjiang Yu; Erhong Hao; Lijuan Jiao
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	5437
a	19.4958 ± 0.0014 Å
b	14.4053 ± 0.0011 Å
c	20.2393 ± 0.0015 Å
α	90°
β	91.319 ± 0.001°
γ	90°
Cell volume	5682.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1816
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.2348
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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