Crystallography Open Database

Information card for entry 4025289

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Structure parameters

Formula	C49 H56 B2 F4 N4 O
Calculated formula	C49 H56 B2 F4 N4 O
SMILES	[B]1(F)(F)[n]2c(c(c(c2=C(c2c(c(c(n12)C)CC)C)c1cccc2c1Oc1c(C3=c4c(c(c([n]4[B](F)(F)n4c3c(c(c4C)CC)C)C)CC)C)cccc1C2(C)C)C)CC)C
Title of publication	Cofacial Boron Dipyrromethene (Bodipy) Dimers: Synthesis, Charge Delocalization, and Exciton Coupling
Authors of publication	Andrew C. Benniston; Graeme Copley; Anthony Harriman; David Howgego; Ross W. Harrington; William Clegg
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	2018 - 2027
a	19.9729 ± 0.0017 Å
b	12.0402 ± 0.001 Å
c	19.9123 ± 0.0017 Å
α	90°
β	117.396 ± 0.001°
γ	90°
Cell volume	4251.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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