Crystallography Open Database

Information card for entry 1576347

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Coordinates	1576347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H41 B F2 N2
Calculated formula	C38 H41 B F2 N2
Title of publication	Understanding Self-Assembly across Scales in BODIPY Derivatives: from Supramolecular Aggregation in Solution to Optical-Waveguiding Crystalline Materials
Authors of publication	González Sánchez, Marina; Garcia, Ana M.; Valera, Jorge Santos; Rodríguez, Ana María; Cabanillas, Juan; Prieto, Pilar; Gonzalez Rodriguez, David
Journal of publication	Chemical Science
Year of publication	2025
a	20.637 ± 0.005 Å
b	11.267 ± 0.003 Å
c	28.605 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6651 ± 3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2653
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.1741
Weighted residual factors for all reflections included in the refinement	0.2509
Goodness-of-fit parameter for all reflections included in the refinement	0.916
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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